(2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid

C14H20N2O4 — CID 107737182

IUPAC(2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)c1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-9(2)12(13(18)19)15-14(20)16(3)10-6-5-7-11(17)8-10/h5-9,12,17H,4H2,1-3H3,(H,15,20)(H,18,19)/t9?,12-/m0/s1
InChIKeyAELMDDCIEPQZHX-ACGXKRRESA-N
MW280.32 g/mol
LogP2.04
Rot. Bonds5

About (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid

(2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid (PubChem CID 107737182) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
PubChem CID107737182
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)c1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-9(2)12(13(18)19)15-14(20)16(3)10-6-5-7-11(17)8-10/h5-9,12,17H,4H2,1-3H3,(H,15,20)(H,18,19)/t9?,12-/m0/s1
InChIKeyAELMDDCIEPQZHX-ACGXKRRESA-N
XLogP2.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 62001738
2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 107737147
2-[[ethyl-(3-methylphenyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61208845
1-(3-hydroxyphenyl)-1-methyl-3-propylurea
CID 107734166
(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 107737206
methyl (2S,3R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylpentanoate
CID 41118317
2-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 107736740
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
3-amino-N-(3-hydroxyphenyl)-N-methylpentanamide
CID 107734648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid (CID 107737182) is (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N(C)c1cccc(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is AELMDDCIEPQZHX-ACGXKRRESA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-9(2)12(13(18)19)15-14(20)16(3)10-6-5-7-11(17)8-10/h5-9,12,17H,4H2,1-3H3,(H,15,20)(H,18,19)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 107737182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).