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

C30H32N4O7 — CID 14694143

IUPAC(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H32N4O7/c35-26(34-25(29(38)39)17-22-12-6-2-7-13-22)18-31-28(37)24(16-21-10-4-1-5-11-21)33-27(36)19-32-30(40)41-20-23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H,31,37)(H,32,40)(H,33,36)(H,34,35)(H,38,39)/t24-,25-/m0/s1
InChIKeyKYQPTFIYGUCHAY-DQEYMECFSA-N
MW560.61 g/mol
LogP1.57
Rot. Bonds14

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

(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 14694143) has the molecular formula C30H32N4O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
PubChem CID14694143
Molecular FormulaC30H32N4O7
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC Name(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H32N4O7/c35-26(34-25(29(38)39)17-22-12-6-2-7-13-22)18-31-28(37)24(16-21-10-4-1-5-11-21)33-27(36)19-32-30(40)41-20-23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H,31,37)(H,32,40)(H,33,36)(H,34,35)(H,38,39)/t24-,25-/m0/s1
InChIKeyKYQPTFIYGUCHAY-DQEYMECFSA-N
XLogP1.57
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175957607

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid (CID 14694143) is (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is KYQPTFIYGUCHAY-DQEYMECFSA-N. The full InChI is InChI=1S/C30H32N4O7/c35-26(34-25(29(38)39)17-22-12-6-2-7-13-22)18-31-28(37)24(16-21-10-4-1-5-11-21)33-27(36)19-32-30(40)41-20-23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H,31,37)(H,32,40)(H,33,36)(H,34,35)(H,38,39)/t24-,25-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 560.61 g/mol, XLogP of 1.57, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 14694143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).