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

C19H28ClN3O4 — CID 52994086

IUPAC(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1.Cl
InChIInChI=1S/C19H27N3O4.ClH/c1-12(2)15(20)18(24)22-10-8-14(9-11-22)17(23)21-16(19(25)26)13-6-4-3-5-7-13;/h3-7,12,14-16H,8-11,20H2,1-2H3,(H,21,23)(H,25,26);1H/t15-,16-;/m0./s1
InChIKeyVTLZAYLAIZKYHA-MOGJOVFKSA-N
MW397.90 g/mol
LogP1.57
Rot. Bonds6

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

(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride (PubChem CID 52994086) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride
PubChem CID52994086
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1.Cl
InChIInChI=1S/C19H27N3O4.ClH/c1-12(2)15(20)18(24)22-10-8-14(9-11-22)17(23)21-16(19(25)26)13-6-4-3-5-7-13;/h3-7,12,14-16H,8-11,20H2,1-2H3,(H,21,23)(H,25,26);1H/t15-,16-;/m0./s1
InChIKeyVTLZAYLAIZKYHA-MOGJOVFKSA-N
XLogP1.57
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
CID 4836547
(2S)-2-phenyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]acetic acid
CID 119372610
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
(2R)-2-phenyl-2-[(1-sulfamoylpiperidine-4-carbonyl)amino]acetic acid
CID 119367985
2-[(1-benzylpiperidine-4-carbonyl)amino]-2-phenylacetic acid
CID 119197415
1-(2-methylpropanoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004076
N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]cyclopropanecarboxamide
CID 110286992
(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
CID 65018923
2-[(1-acetylpiperidine-4-carbonyl)amino]-2-(4-bromophenyl)acetic acid
CID 119197904
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041
(2R)-2-[[1-(2-methylpropyl)pyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119367932
N-butan-2-yl-1-(2,2-diphenylacetyl)piperidine-4-carboxamide
CID 113002830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride?
The IUPAC name of (2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride (CID 52994086) is (2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride is CC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1.Cl.
What is the InChIKey of (2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride?
The InChIKey is VTLZAYLAIZKYHA-MOGJOVFKSA-N. The full InChI is InChI=1S/C19H27N3O4.ClH/c1-12(2)15(20)18(24)22-10-8-14(9-11-22)17(23)21-16(19(25)26)13-6-4-3-5-7-13;/h3-7,12,14-16H,8-11,20H2,1-2H3,(H,21,23)(H,25,26);1H/t15-,16-;/m0./s1.
What are the key properties of (2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride?
(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 1.57, 6 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-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride is sourced from PubChem (CID 52994086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).