(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C24H27N3O8S — CID 87800110

IUPAC(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H27N3O8S/c28-19(12-11-17(22(30)31)26-24(34)35-13-15-7-3-1-4-8-15)25-18(14-36)21(29)27-20(23(32)33)16-9-5-2-6-10-16/h1-10,17-18,20,36H,11-14H2,(H,25,28)(H,26,34)(H,27,29)(H,30,31)(H,32,33)/t17-,18-,20?/m0/s1
InChIKeyCPBULTFUGUANIW-IJXZTRCJSA-N
MW517.56 g/mol
LogP1.50
Rot. Bonds13

About (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 87800110) has the molecular formula C24H27N3O8S and a molecular weight of 517.56 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID87800110
Molecular FormulaC24H27N3O8S
Molecular Weight517.56 g/mol
Exact Mass517.15
IUPAC Name(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H27N3O8S/c28-19(12-11-17(22(30)31)26-24(34)35-13-15-7-3-1-4-8-15)25-18(14-36)21(29)27-20(23(32)33)16-9-5-2-6-10-16/h1-10,17-18,20,36H,11-14H2,(H,25,28)(H,26,34)(H,27,29)(H,30,31)(H,32,33)/t17-,18-,20?/m0/s1
InChIKeyCPBULTFUGUANIW-IJXZTRCJSA-N
XLogP1.50
TPSA171.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 87800110) is (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is CPBULTFUGUANIW-IJXZTRCJSA-N. The full InChI is InChI=1S/C24H27N3O8S/c28-19(12-11-17(22(30)31)26-24(34)35-13-15-7-3-1-4-8-15)25-18(14-36)21(29)27-20(23(32)33)16-9-5-2-6-10-16/h1-10,17-18,20,36H,11-14H2,(H,25,28)(H,26,34)(H,27,29)(H,30,31)(H,32,33)/t17-,18-,20?/m0/s1.
What are the key properties of (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 517.56 g/mol, XLogP of 1.50, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 87800110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).