(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride

C20H30ClN3O4 — CID 52993906

IUPAC(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-13(2)17(20(26)27)22-18(24)15-8-10-23(11-9-15)19(25)16(21)12-14-6-4-3-5-7-14;/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27);1H/t16-,17-;/m0./s1
InChIKeyNECISLLKFBPOSF-QJHJCNPRSA-N
MW411.93 g/mol
LogP1.44
Rot. Bonds7

About (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride

(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride (PubChem CID 52993906) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
PubChem CID52993906
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-13(2)17(20(26)27)22-18(24)15-8-10-23(11-9-15)19(25)16(21)12-14-6-4-3-5-7-14;/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27);1H/t16-,17-;/m0./s1
InChIKeyNECISLLKFBPOSF-QJHJCNPRSA-N
XLogP1.44
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride with MolForge

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Related Compounds

1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide
CID 40872505
2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 4834158
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 908678
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
N-[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119278106
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride
CID 119287834
2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994066
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride (CID 52993906) is (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride is CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is NECISLLKFBPOSF-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H29N3O4.ClH/c1-13(2)17(20(26)27)22-18(24)15-8-10-23(11-9-15)19(25)16(21)12-14-6-4-3-5-7-14;/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27);1H/t16-,17-;/m0./s1.
What are the key properties of (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride?
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 52993906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).