(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid

C17H25NO4 — CID 18661239

IUPAC(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NCC(C)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-12(2)9-15(16(19)20)18-10-13(3)17(21)22-11-14-7-5-4-6-8-14/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,19,20)/t13?,15-/m0/s1
InChIKeyKQLIVXPXPPYQRS-WUJWULDRSA-N
MW307.39 g/mol
LogP2.45
Rot. Bonds9

About (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid

(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid (PubChem CID 18661239) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
PubChem CID18661239
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NCC(C)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4/c1-12(2)9-15(16(19)20)18-10-13(3)17(21)22-11-14-7-5-4-6-8-14/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,19,20)/t13?,15-/m0/s1
InChIKeyKQLIVXPXPPYQRS-WUJWULDRSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid with MolForge

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Related Compounds

benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
CID 57064467
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 3-(1-methoxybutan-2-ylamino)-2-methylpropanoate
CID 106484043
(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid
CID 14186611
benzyl 3-[1-(furan-2-yl)ethylamino]-2-methylpropanoate
CID 106483934

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid (CID 18661239) is (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid is CC(C)C[C@H](NCC(C)C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid?
The InChIKey is KQLIVXPXPPYQRS-WUJWULDRSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(2)9-15(16(19)20)18-10-13(3)17(21)22-11-14-7-5-4-6-8-14/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,19,20)/t13?,15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid is sourced from PubChem (CID 18661239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).