(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid

C18H27NO4 — CID 10064687

IUPAC(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
SMILESCC(C)C[C@H](N[C@@H](C(=O)OCc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C18H27NO4/c1-12(2)10-15(17(20)21)19-16(13(3)4)18(22)23-11-14-8-6-5-7-9-14/h5-9,12-13,15-16,19H,10-11H2,1-4H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyPKILNSBWBKRXQV-JKSUJKDBSA-N
MW321.42 g/mol
LogP2.84
Rot. Bonds9

About (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid (PubChem CID 10064687) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
PubChem CID10064687
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
SMILESCC(C)C[C@H](N[C@@H](C(=O)OCc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C18H27NO4/c1-12(2)10-15(17(20)21)19-16(13(3)4)18(22)23-11-14-8-6-5-7-9-14/h5-9,12-13,15-16,19H,10-11H2,1-4H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyPKILNSBWBKRXQV-JKSUJKDBSA-N
XLogP2.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
CID 70521661
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid (CID 10064687) is (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid is CC(C)C[C@H](N[C@@H](C(=O)OCc1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid?
The InChIKey is PKILNSBWBKRXQV-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)10-15(17(20)21)19-16(13(3)4)18(22)23-11-14-8-6-5-7-9-14/h5-9,12-13,15-16,19H,10-11H2,1-4H3,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.84, 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-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 10064687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).