(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid

C14H20N2O4 — CID 115412933

IUPAC(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
SMILESCOc1ccc(N)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-8(2)6-12(14(18)19)16-13(17)10-7-9(20-3)4-5-11(10)15/h4-5,7-8,12H,6,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyIEXMKOCIHHPSFN-LBPRGKRZSA-N
MW280.32 g/mol
LogP1.51
Rot. Bonds6

About (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid (PubChem CID 115412933) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
PubChem CID115412933
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
SMILESCOc1ccc(N)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-8(2)6-12(14(18)19)16-13(17)10-7-9(20-3)4-5-11(10)15/h4-5,7-8,12H,6,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyIEXMKOCIHHPSFN-LBPRGKRZSA-N
XLogP1.51
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 103804241
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
methyl 2-[(2-amino-5-methoxybenzoyl)amino]propanoate
CID 54959759
methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
CID 103954859
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752
5-[(2-amino-5-methoxybenzoyl)amino]-2-methylpentanoic acid
CID 104685620
(2R)-2-[(2-amino-4-methoxybenzoyl)amino]pentanoic acid
CID 103869949
2-[(2-amino-4-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 115413154
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid
CID 115297303
2-amino-N-[1-(diethylamino)-1-oxopropan-2-yl]-5-methoxybenzamide
CID 115412619
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid (CID 115412933) is (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid is COc1ccc(N)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is IEXMKOCIHHPSFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(2)6-12(14(18)19)16-13(17)10-7-9(20-3)4-5-11(10)15/h4-5,7-8,12H,6,15H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 115412933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).