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

C17H31N3O4 — CID 908678

IUPAC(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C17H31N3O4/c1-10(2)9-13(18)16(22)20-7-5-12(6-8-20)15(21)19-14(11(3)4)17(23)24/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1
InChIKeyRFDCKFWYWJRVGY-KBPBESRZSA-N
MW341.45 g/mol
LogP0.82
Rot. Bonds7

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

(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 908678) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID908678
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C17H31N3O4/c1-10(2)9-13(18)16(22)20-7-5-12(6-8-20)15(21)19-14(11(3)4)17(23)24/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1
InChIKeyRFDCKFWYWJRVGY-KBPBESRZSA-N
XLogP0.82
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119136333
2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 4834158
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994035
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 3727242
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
1-[(2S)-2-amino-4-methylpentanoyl]-N-butylpiperidine-4-carboxamide
CID 61163601
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18300234
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
CID 7093569
1-[(2S)-2-amino-4-methylpentanoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide;hydrochloride
CID 119720899
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid (CID 908678) is (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1.
What is the InChIKey of (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is RFDCKFWYWJRVGY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-10(2)9-13(18)16(22)20-7-5-12(6-8-20)15(21)19-14(11(3)4)17(23)24/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 341.45 g/mol, XLogP of 0.82, 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-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 908678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).