(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid

C21H31N3O4S — CID 508167

IUPAC(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](N)CS)CC1)C(=O)O
InChIInChI=1S/C21H31N3O4S/c1-14(2)12-17(19(26)27)23-20(28)21(15-6-4-3-5-7-15)8-10-24(11-9-21)18(25)16(22)13-29/h3-7,14,16-17,29H,8-13,22H2,1-2H3,(H,23,28)(H,26,27)/t16-,17-/m0/s1
InChIKeyFLFNSORDYCBQRT-IRXDYDNUSA-N
MW421.56 g/mol
LogP1.42
Rot. Bonds8

About (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 508167) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID508167
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](N)CS)CC1)C(=O)O
InChIInChI=1S/C21H31N3O4S/c1-14(2)12-17(19(26)27)23-20(28)21(15-6-4-3-5-7-15)8-10-24(11-9-21)18(25)16(22)13-29/h3-7,14,16-17,29H,8-13,22H2,1-2H3,(H,23,28)(H,26,27)/t16-,17-/m0/s1
InChIKeyFLFNSORDYCBQRT-IRXDYDNUSA-N
XLogP1.42
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862
3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid
CID 4968106
1-acetyl-N-[(2R)-1-amino-1-oxopropan-2-yl]-4-phenylpiperidine-4-carboxamide
CID 97310746
(2R)-4-methyl-2-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]pentanoic acid
CID 119363993
(2S)-2-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
CID 11562221
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 4891661
(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 7665210
N-(1-hydroxy-4-methylpentan-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 61246338
(2S)-4-hydroxy-2-[(1-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107822179
2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
CID 43630836
(2S)-4-amino-4-oxo-2-[(1-phenylcyclobutanecarbonyl)amino]butanoic acid
CID 63715050
(3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid
CID 11696493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid (CID 508167) is (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](N)CS)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is FLFNSORDYCBQRT-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-14(2)12-17(19(26)27)23-20(28)21(15-6-4-3-5-7-15)8-10-24(11-9-21)18(25)16(22)13-29/h3-7,14,16-17,29H,8-13,22H2,1-2H3,(H,23,28)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 421.56 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 508167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).