2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid

C16H23N3O4 — CID 122126228

IUPAC2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CNc1ccccc1C(N)=O)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-10(2)7-11(16(22)23)8-19-14(20)9-18-13-6-4-3-5-12(13)15(17)21/h3-6,10-11,18H,7-9H2,1-2H3,(H2,17,21)(H,19,20)(H,22,23)
InChIKeyKSMPVLALCDNFPP-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.06
Rot. Bonds9

About 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid

2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 122126228) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid
PubChem CID122126228
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CNc1ccccc1C(N)=O)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-10(2)7-11(16(22)23)8-19-14(20)9-18-13-6-4-3-5-12(13)15(17)21/h3-6,10-11,18H,7-9H2,1-2H3,(H2,17,21)(H,19,20)(H,22,23)
InChIKeyKSMPVLALCDNFPP-UHFFFAOYSA-N
XLogP1.06
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[2-(ethylsulfonylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 119253441
N-(2-methylpropyl)-2-(2-propan-2-ylanilino)acetamide
CID 28573972
2-(2-ethylanilino)-N-(2-methylpropyl)acetamide
CID 28583341
4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
CID 119252905
2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid
CID 122126211
2-[[2-(2-carbamoylanilino)acetyl]-cyclopropylamino]propanoic acid
CID 122067482
2-[(2-amino-4-methylpentanoyl)amino]benzamide
CID 24702801
2-anilino-N-(2-methylpropyl)acetamide
CID 28565172
2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 122126467
N-methyl-2-[[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 55446317
methyl 4-[[2-(2-carbamoylanilino)acetyl]amino]benzoate
CID 30637236
2-[[(2R)-2-bromo-4-methylpentanoyl]amino]benzamide
CID 825309

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid (CID 122126228) is 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)CNc1ccccc1C(N)=O)C(=O)O.
What is the InChIKey of 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is KSMPVLALCDNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10(2)7-11(16(22)23)8-19-14(20)9-18-13-6-4-3-5-12(13)15(17)21/h3-6,10-11,18H,7-9H2,1-2H3,(H2,17,21)(H,19,20)(H,22,23).
What are the key properties of 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid?
2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-carbamoylanilino)acetyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122126228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).