(2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid

C21H31N3O8S — CID 138462214

IUPAC(2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid
SMILESCS(C)(C)CCOC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H31N3O8S/c1-33(2,3)10-9-31-19(27)11-16(20(28)29)24-18(26)13-22-17(25)12-23-21(30)32-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,25)(H,23,30)(H,24,26)(H,28,29)/t16-/m0/s1
InChIKeyRSWOSHSGWGGDCF-INIZCTEOSA-N
MW485.56 g/mol
LogP0.23
Rot. Bonds13

About (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid

(2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid (PubChem CID 138462214) has the molecular formula C21H31N3O8S and a molecular weight of 485.56 g/mol. Its IUPAC name is (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid
PubChem CID138462214
Molecular FormulaC21H31N3O8S
Molecular Weight485.56 g/mol
Exact Mass485.18
IUPAC Name(2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid
SMILESCS(C)(C)CCOC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H31N3O8S/c1-33(2,3)10-9-31-19(27)11-16(20(28)29)24-18(26)13-22-17(25)12-23-21(30)32-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,25)(H,23,30)(H,24,26)(H,28,29)/t16-/m0/s1
InChIKeyRSWOSHSGWGGDCF-INIZCTEOSA-N
XLogP0.23
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid with MolForge

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Related Compounds

(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
6-[bromo(dimethyl)-λ4-sulfanyl]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]hexanoic acid
CID 59304123
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
CID 44590163
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid?
The IUPAC name of (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid (CID 138462214) is (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid.
What is the SMILES notation for (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid?
The canonical SMILES for (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid is CS(C)(C)CCOC(=O)C[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid?
The InChIKey is RSWOSHSGWGGDCF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N3O8S/c1-33(2,3)10-9-31-19(27)11-16(20(28)29)24-18(26)13-22-17(25)12-23-21(30)32-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,25)(H,23,30)(H,24,26)(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid?
(2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid has a molecular weight of 485.56 g/mol, XLogP of 0.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-4-[2-(trimethyl-λ4-sulfanyl)ethoxy]butanoic acid is sourced from PubChem (CID 138462214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).