(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid

C19H28N2O3 — CID 942426

IUPAC(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C19H28N2O3/c1-14(2)12-17(18(22)23)20-19(24)21-10-8-16(9-11-21)13-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyNAMDHGHJALYPCN-KRWDZBQOSA-N
MW332.44 g/mol
LogP3.15
Rot. Bonds6

About (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 942426) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
PubChem CID942426
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C19H28N2O3/c1-14(2)12-17(18(22)23)20-19(24)21-10-8-16(9-11-21)13-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKeyNAMDHGHJALYPCN-KRWDZBQOSA-N
XLogP3.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 5311309
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CID 76808
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CID 446054
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CID 4443
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CID 7359122
CID 7359122
CID 60026
CID 60026
CID 941740
CID 941740
CID 2999670
CID 2999670
CID 28777137
CID 28777137
CID 946848
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CID 947297
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CID 16466297
CID 16466297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid (CID 942426) is (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is NAMDHGHJALYPCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(2)12-17(18(22)23)20-19(24)21-10-8-16(9-11-21)13-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 942426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).