3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid

C14H20N2O4 — CID 63744628

IUPAC3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
SMILESCCC(C)[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H20N2O4/c1-4-8(2)12(15)13(17)16-10-7-9(14(18)19)5-6-11(10)20-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1
InChIKeyARBQNDQKFJFURJ-MYIOLCAUSA-N
MW280.32 g/mol
LogP1.71
Rot. Bonds6

About 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid

3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid (PubChem CID 63744628) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
PubChem CID63744628
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
SMILESCCC(C)[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H20N2O4/c1-4-8(2)12(15)13(17)16-10-7-9(14(18)19)5-6-11(10)20-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1
InChIKeyARBQNDQKFJFURJ-MYIOLCAUSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
CID 54967599
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
CID 107145552
(2S,3S)-2-amino-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-3-methylpentanamide
CID 61178895
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-methylpentanamide
CID 22690883
(2S,3S)-2-amino-N-(5-chloro-2,4-dimethoxyphenyl)-3-methylpentanamide
CID 28515111
(2S,3S)-2-amino-N-(3,4-dimethoxyphenyl)-3-methylpentanamide
CID 42313650
4-[(2-amino-3-methylpentanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 61161027
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid (CID 63744628) is 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid is CCC(C)[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid?
The InChIKey is ARBQNDQKFJFURJ-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-8(2)12(15)13(17)16-10-7-9(14(18)19)5-6-11(10)20-3/h5-8,12H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t8?,12-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid?
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 63744628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).