(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid

C14H19N3O4 — CID 61185112

IUPAC(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-3-8(2)11(13(19)20)17-14(21)16-10-6-4-9(5-7-10)12(15)18/h4-8,11H,3H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t8?,11-/m0/s1
InChIKeyPTCXTZPEJGPUBH-LYNSQETBSA-N
MW293.32 g/mol
LogP1.41
Rot. Bonds6

About (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61185112) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61185112
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-3-8(2)11(13(19)20)17-14(21)16-10-6-4-9(5-7-10)12(15)18/h4-8,11H,3H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t8?,11-/m0/s1
InChIKeyPTCXTZPEJGPUBH-LYNSQETBSA-N
XLogP1.41
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzamide
CID 24640883
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880
methyl 2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70407448
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 61185112) is (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is PTCXTZPEJGPUBH-LYNSQETBSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-8(2)11(13(19)20)17-14(21)16-10-6-4-9(5-7-10)12(15)18/h4-8,11H,3H2,1-2H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61185112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).