(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid

C29H34N4O12S — CID 129271492

IUPAC(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid
SMILESCS(=O)(=O)/C=C/C(CC(=O)O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H34N4O12S/c1-46(43,44)12-11-20(14-25(36)37)31-24(35)16-30-27(40)22(13-18-7-9-21(34)10-8-18)32-28(41)23(15-26(38)39)33-29(42)45-17-19-5-3-2-4-6-19/h2-12,20,22-23,34H,13-17H2,1H3,(H,30,40)(H,31,35)(H,32,41)(H,33,42)(H,36,37)(H,38,39)/b12-11+/t20?,22?,23-/m0/s1
InChIKeyRRBGZZDPPXFRFJ-JSBQFNPNSA-N
MW662.67 g/mol
LogP-0.18
Rot. Bonds17

About (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid

(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid (PubChem CID 129271492) has the molecular formula C29H34N4O12S and a molecular weight of 662.67 g/mol. Its IUPAC name is (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid
PubChem CID129271492
Molecular FormulaC29H34N4O12S
Molecular Weight662.67 g/mol
Exact Mass662.19
IUPAC Name(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid
SMILESCS(=O)(=O)/C=C/C(CC(=O)O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H34N4O12S/c1-46(43,44)12-11-20(14-25(36)37)31-24(35)16-30-27(40)22(13-18-7-9-21(34)10-8-18)32-28(41)23(15-26(38)39)33-29(42)45-17-19-5-3-2-4-6-19/h2-12,20,22-23,34H,13-17H2,1H3,(H,30,40)(H,31,35)(H,32,41)(H,33,42)(H,36,37)(H,38,39)/b12-11+/t20?,22?,23-/m0/s1
InChIKeyRRBGZZDPPXFRFJ-JSBQFNPNSA-N
XLogP-0.18
TPSA254.60 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.67
LogP ≤ 5-0.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-[[1-[[2-[[(E)-5-amino-5-oxo-1-phenoxysulfonylpent-1-en-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-quinolin-2-ylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 129271520
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 44520165
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 102226946
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pent-4-enoic acid
CID 70244590
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
ethyl 4-[[2-[[5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]acetyl]amino]-6-methylsulfonylhex-5-enoate
CID 91384110
(4-hydroxyphenyl) (E,3S)-5-methyl-3-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]hex-1-ene-1-sulfonate
CID 102006509
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid?
The IUPAC name of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid (CID 129271492) is (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid.
What is the SMILES notation for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid?
The canonical SMILES for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid is CS(=O)(=O)/C=C/C(CC(=O)O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid?
The InChIKey is RRBGZZDPPXFRFJ-JSBQFNPNSA-N. The full InChI is InChI=1S/C29H34N4O12S/c1-46(43,44)12-11-20(14-25(36)37)31-24(35)16-30-27(40)22(13-18-7-9-21(34)10-8-18)32-28(41)23(15-26(38)39)33-29(42)45-17-19-5-3-2-4-6-19/h2-12,20,22-23,34H,13-17H2,1H3,(H,30,40)(H,31,35)(H,32,41)(H,33,42)(H,36,37)(H,38,39)/b12-11+/t20?,22?,23-/m0/s1.
What are the key properties of (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid?
(E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid has a molecular weight of 662.67 g/mol, XLogP of -0.18, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoic acid is sourced from PubChem (CID 129271492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).