(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

C21H31N3O4 — CID 7093458

IUPAC(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C21H31N3O4/c1-14(2)12-17(22)20(26)24-10-8-16(9-11-24)19(25)23-18(21(27)28)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13,22H2,1-2H3,(H,23,25)(H,27,28)/t17-,18+/m0/s1
InChIKeyMGUGWUZHHCZELZ-ZWKOTPCHSA-N
MW389.50 g/mol
LogP1.41
Rot. Bonds8

About (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 7093458) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID7093458
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C21H31N3O4/c1-14(2)12-17(22)20(26)24-10-8-16(9-11-24)19(25)23-18(21(27)28)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13,22H2,1-2H3,(H,23,25)(H,27,28)/t17-,18+/m0/s1
InChIKeyMGUGWUZHHCZELZ-ZWKOTPCHSA-N
XLogP1.41
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
CID 7093569
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 908678
(2S)-2-amino-1-(4-benzoylpiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119699780
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
CID 92507931

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 7093458) is (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is MGUGWUZHHCZELZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(2)12-17(22)20(26)24-10-8-16(9-11-24)19(25)23-18(21(27)28)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13,22H2,1-2H3,(H,23,25)(H,27,28)/t17-,18+/m0/s1.
What are the key properties of (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 389.50 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7093458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).