(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid

C15H22N2O3 — CID 67828765

IUPAC(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
SMILESCC(CC(=O)C(N)Cc1ccccc1)C[C@H](N)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(7-13(17)15(19)20)8-14(18)12(16)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,16-17H2,1H3,(H,19,20)/t10?,12?,13-/m0/s1
InChIKeyBKYHGVCVWFVFOJ-GDKBPFBDSA-N
MW278.35 g/mol
LogP0.95
Rot. Bonds8

About (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid

(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid (PubChem CID 67828765) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid.

Molecular Properties

Compound Name(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
PubChem CID67828765
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
SMILESCC(CC(=O)C(N)Cc1ccccc1)C[C@H](N)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(7-13(17)15(19)20)8-14(18)12(16)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,16-17H2,1H3,(H,19,20)/t10?,12?,13-/m0/s1
InChIKeyBKYHGVCVWFVFOJ-GDKBPFBDSA-N
XLogP0.95
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid
CID 70519823
5-amino-2-methyl-4-oxo-6-phenylhexanoic acid;hydrochloride
CID 70519828
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid
CID 175380066
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
CID 70525182
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid?
The IUPAC name of (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid (CID 67828765) is (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid.
What is the SMILES notation for (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid?
The canonical SMILES for (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid is CC(CC(=O)C(N)Cc1ccccc1)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid?
The InChIKey is BKYHGVCVWFVFOJ-GDKBPFBDSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(7-13(17)15(19)20)8-14(18)12(16)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,16-17H2,1H3,(H,19,20)/t10?,12?,13-/m0/s1.
What are the key properties of (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid?
(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid has a molecular weight of 278.35 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid is sourced from PubChem (CID 67828765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).