(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride

C21H32ClN3O4S — CID 52994195

IUPAC(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1.Cl
InChIInChI=1S/C21H31N3O4S.ClH/c1-29-12-11-17(22)20(26)23-13-14-7-9-16(10-8-14)19(25)24-18(21(27)28)15-5-3-2-4-6-15;/h2-6,14,16-18H,7-13,22H2,1H3,(H,23,26)(H,24,25)(H,27,28);1H/t14?,16?,17-,18+;/m0./s1
InChIKeyFFVSTSUGAUXZQZ-XUTDOVCESA-N
MW458.02 g/mol
LogP2.35
Rot. Bonds10

About (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride

(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride (PubChem CID 52994195) has the molecular formula C21H32ClN3O4S and a molecular weight of 458.02 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride
PubChem CID52994195
Molecular FormulaC21H32ClN3O4S
Molecular Weight458.02 g/mol
Exact Mass457.18
IUPAC Name(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1.Cl
InChIInChI=1S/C21H31N3O4S.ClH/c1-29-12-11-17(22)20(26)23-13-14-7-9-16(10-8-14)19(25)24-18(21(27)28)15-5-3-2-4-6-15;/h2-6,14,16-18H,7-13,22H2,1H3,(H,23,26)(H,24,25)(H,27,28);1H/t14?,16?,17-,18+;/m0./s1
InChIKeyFFVSTSUGAUXZQZ-XUTDOVCESA-N
XLogP2.35
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.02
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride with MolForge

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Related Compounds

(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
(2S)-2-amino-N-(cyclobutylmethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119289805
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315305
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
CID 119271728
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride?
The IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride (CID 52994195) is (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride?
The canonical SMILES for (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride is CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1.Cl.
What is the InChIKey of (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride?
The InChIKey is FFVSTSUGAUXZQZ-XUTDOVCESA-N. The full InChI is InChI=1S/C21H31N3O4S.ClH/c1-29-12-11-17(22)20(26)23-13-14-7-9-16(10-8-14)19(25)24-18(21(27)28)15-5-3-2-4-6-15;/h2-6,14,16-18H,7-13,22H2,1H3,(H,23,26)(H,24,25)(H,27,28);1H/t14?,16?,17-,18+;/m0./s1.
What are the key properties of (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride?
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride has a molecular weight of 458.02 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride is sourced from PubChem (CID 52994195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).