3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid

C19H22N2O4 — CID 4517788

IUPAC3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O4/c1-3-13(2)17(18(22)23)21-19(24)20-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-13,17H,3H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyVEULLLNZXWXERE-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.10
Rot. Bonds7

About 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid

3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid (PubChem CID 4517788) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
PubChem CID4517788
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O4/c1-3-13(2)17(18(22)23)21-19(24)20-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-13,17H,3H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyVEULLLNZXWXERE-UHFFFAOYSA-N
XLogP4.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate
CID 5389782
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid (CID 4517788) is 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid is CCC(C)C(NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid?
The InChIKey is VEULLLNZXWXERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-13(2)17(18(22)23)21-19(24)20-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-13,17H,3H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid?
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid has a molecular weight of 342.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 4517788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).