(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C16H22N2O5S — CID 6992492

IUPAC(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-18(16(22)23-11-12-6-4-3-5-7-12)10-14(19)17-13(15(20)21)8-9-24-2/h3-7,13H,8-11H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyPDKUVMRFXXBMEN-ZDUSSCGKSA-N
MW354.43 g/mol
LogP1.58
Rot. Bonds9

About (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 6992492) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID6992492
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-18(16(22)23-11-12-6-4-3-5-7-12)10-14(19)17-13(15(20)21)8-9-24-2/h3-7,13H,8-11H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyPDKUVMRFXXBMEN-ZDUSSCGKSA-N
XLogP1.58
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
CID 3678567
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 70269079
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 6992492) is (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PDKUVMRFXXBMEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-18(16(22)23-11-12-6-4-3-5-7-12)10-14(19)17-13(15(20)21)8-9-24-2/h3-7,13H,8-11H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6992492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).