(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid

C19H28N2O5S — CID 70837818

IUPAC(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
SMILESCSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-13(2)11-16(18(23)24)20-17(22)15(9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16+/m1/s1
InChIKeyBCFXIICWEDEFQM-CVEARBPZSA-N
MW396.51 g/mol
LogP2.65
Rot. Bonds11

About (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid (PubChem CID 70837818) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
PubChem CID70837818
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
SMILESCSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-13(2)11-16(18(23)24)20-17(22)15(9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16+/m1/s1
InChIKeyBCFXIICWEDEFQM-CVEARBPZSA-N
XLogP2.65
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312
benzyl (2S)-2-[[(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate
CID 146175373
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid (CID 70837818) is (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid is CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid?
The InChIKey is BCFXIICWEDEFQM-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13(2)11-16(18(23)24)20-17(22)15(9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid is sourced from PubChem (CID 70837818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).