(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid

C24H27N3O8 — CID 173435137

IUPAC(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H27N3O8/c28-20(14-25-24(34)35-15-17-9-5-2-6-10-17)26-19(13-16-7-3-1-4-8-16)22(31)27-18(23(32)33)11-12-21(29)30/h1-10,18-19H,11-15H2,(H,25,34)(H,26,28)(H,27,31)(H,29,30)(H,32,33)/t18-,19?/m0/s1
InChIKeySMDYLLYYXFKJNX-OYKVQYDMSA-N
MW485.49 g/mol
LogP1.07
Rot. Bonds13

About (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid

(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 173435137) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
PubChem CID173435137
Molecular FormulaC24H27N3O8
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H27N3O8/c28-20(14-25-24(34)35-15-17-9-5-2-6-10-17)26-19(13-16-7-3-1-4-8-16)22(31)27-18(23(32)33)11-12-21(29)30/h1-10,18-19H,11-15H2,(H,25,34)(H,26,28)(H,27,31)(H,29,30)(H,32,33)/t18-,19?/m0/s1
InChIKeySMDYLLYYXFKJNX-OYKVQYDMSA-N
XLogP1.07
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265495
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22697886
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
benzyl N-[2-[[1-[[1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 73126633
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 22699919
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid (CID 173435137) is (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid?
The InChIKey is SMDYLLYYXFKJNX-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H27N3O8/c28-20(14-25-24(34)35-15-17-9-5-2-6-10-17)26-19(13-16-7-3-1-4-8-16)22(31)27-18(23(32)33)11-12-21(29)30/h1-10,18-19H,11-15H2,(H,25,34)(H,26,28)(H,27,31)(H,29,30)(H,32,33)/t18-,19?/m0/s1.
What are the key properties of (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid?
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 485.49 g/mol, XLogP of 1.07, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 173435137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).