2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid

C14H19N3O4 — CID 43358520

IUPAC2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid
SMILESCC(C)C(NC(N)=O)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H19N3O4/c1-8(2)12(17-14(15)21)13(20)16-10-5-3-9(4-6-10)7-11(18)19/h3-6,8,12H,7H2,1-2H3,(H,16,20)(H,18,19)(H3,15,17,21)
InChIKeyVTIUAUGYMLFJPL-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.95
Rot. Bonds6

About 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid

2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid (PubChem CID 43358520) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid
PubChem CID43358520
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid
SMILESCC(C)C(NC(N)=O)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H19N3O4/c1-8(2)12(17-14(15)21)13(20)16-10-5-3-9(4-6-10)7-11(18)19/h3-6,8,12H,7H2,1-2H3,(H,16,20)(H,18,19)(H3,15,17,21)
InChIKeyVTIUAUGYMLFJPL-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carbamoylamino)-N-[4-(2-hydroxyethyl)phenyl]-3-methylbutanamide
CID 51985199
N-(4-anilinophenyl)-2-(carbamoylamino)-3-methylbutanamide
CID 46467490
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
(2S)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-3-methylbutanamide
CID 34977565
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylbutanamide
CID 42905378
N-[4-[[[2-(carbamoylamino)-3-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 42927190
(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
CID 9210236
2-(carbamoylamino)-3-methyl-N-naphthalen-2-ylbutanamide
CID 4637022
2-(carbamoylamino)-N-[4-(2-hydroxyethyl)phenyl]-3-methylpentanamide
CID 61221427
(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787
2-[4-(3,3-dimethylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 104829403

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid (CID 43358520) is 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid is CC(C)C(NC(N)=O)C(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid?
The InChIKey is VTIUAUGYMLFJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)12(17-14(15)21)13(20)16-10-5-3-9(4-6-10)7-11(18)19/h3-6,8,12H,7H2,1-2H3,(H,16,20)(H,18,19)(H3,15,17,21).
What are the key properties of 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid?
2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 43358520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).