(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid

C15H20N2O5 — CID 119359380

IUPAC(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCOc1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(2)13(15(20)21)17-12(18)6-7-22-11-5-3-4-10(8-11)14(16)19/h3-5,8-9,13H,6-7H2,1-2H3,(H2,16,19)(H,17,18)(H,20,21)/t13-/m0/s1
InChIKeyRCNAHHQTWIVYMT-ZDUSSCGKSA-N
MW308.33 g/mol
LogP0.78
Rot. Bonds8

About (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 119359380) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID119359380
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCOc1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(2)13(15(20)21)17-12(18)6-7-22-11-5-3-4-10(8-11)14(16)19/h3-5,8-9,13H,6-7H2,1-2H3,(H2,16,19)(H,17,18)(H,20,21)/t13-/m0/s1
InChIKeyRCNAHHQTWIVYMT-ZDUSSCGKSA-N
XLogP0.78
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984
3-[3-[2-(methylamino)ethylamino]-3-oxopropoxy]benzamide;hydrochloride
CID 119504319
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
3-propoxybenzamide
CID 22311435
3-[3-[(4-ethylphenyl)methylamino]-3-oxopropoxy]benzamide
CID 119042263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid (CID 119359380) is (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCOc1cccc(C(N)=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is RCNAHHQTWIVYMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(2)13(15(20)21)17-12(18)6-7-22-11-5-3-4-10(8-11)14(16)19/h3-5,8-9,13H,6-7H2,1-2H3,(H2,16,19)(H,17,18)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119359380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).