(2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid

C14H20N2O4 — CID 61196068

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid
SMILESCCCN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-8-16(2)14(20)15-12(13(18)19)9-10-4-6-11(17)7-5-10/h4-7,12,17H,3,8-9H2,1-2H3,(H,15,20)(H,18,19)/t12-/m0/s1
InChIKeyPKHXZVBSZQFIIG-LBPRGKRZSA-N
MW280.32 g/mol
LogP1.44
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid (PubChem CID 61196068) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid
PubChem CID61196068
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid
SMILESCCCN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-3-8-16(2)14(20)15-12(13(18)19)9-10-4-6-11(17)7-5-10/h4-7,12,17H,3,8-9H2,1-2H3,(H,15,20)(H,18,19)/t12-/m0/s1
InChIKeyPKHXZVBSZQFIIG-LBPRGKRZSA-N
XLogP1.44
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid
CID 104868679
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103870708
(2R)-2-(2-aminopentanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 103870745
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 121499189
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid (CID 61196068) is (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid is CCCN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid?
The InChIKey is PKHXZVBSZQFIIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-8-16(2)14(20)15-12(13(18)19)9-10-4-6-11(17)7-5-10/h4-7,12,17H,3,8-9H2,1-2H3,(H,15,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 61196068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).