2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid

C16H22N4O6 — CID 143672056

IUPAC2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
SMILESO=C(O)CNC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O6/c21-13(22)10-18-16(26)20-12(14(23)24)8-4-5-9-17-15(25)19-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,21,22)(H,23,24)(H2,17,19,25)(H2,18,20,26)
InChIKeyXSMFOVFVYUYUOW-UHFFFAOYSA-N
MW366.37 g/mol
LogP0.82
Rot. Bonds10

About 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid

2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid (PubChem CID 143672056) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
PubChem CID143672056
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
SMILESO=C(O)CNC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N4O6/c21-13(22)10-18-16(26)20-12(14(23)24)8-4-5-9-17-15(25)19-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,21,22)(H,23,24)(H2,17,19,25)(H2,18,20,26)
InChIKeyXSMFOVFVYUYUOW-UHFFFAOYSA-N
XLogP0.82
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 50.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 150926741
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 71143080
(2S)-2-(carboxymethylcarbamoylamino)-6-[(4-fluorophenyl)methylamino]hexanoic acid
CID 135163234
3-(carboxymethylcarbamoylamino)-7-[(4-methylphenyl)carbamoylamino]heptanoic acid
CID 143672011
(2S)-2-[[1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 144629408
3-(methylamino)-2-(phenylcarbamoylamino)propanoic acid
CID 44607224
3-(phenylcarbamoylamino)propane-1-sulfonic acid
CID 88585167
1-dodecyl-3-phenylurea
CID 3697946
(2S)-2-[[(1S)-1-carboxy-5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(2-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 118460060
2-methyl-4-[[2-(phenylcarbamoylamino)acetyl]amino]butanoic acid
CID 80536782

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid?
The IUPAC name of 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid (CID 143672056) is 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid?
The canonical SMILES for 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid is O=C(O)CNC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid?
The InChIKey is XSMFOVFVYUYUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c21-13(22)10-18-16(26)20-12(14(23)24)8-4-5-9-17-15(25)19-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,21,22)(H,23,24)(H2,17,19,25)(H2,18,20,26).
What are the key properties of 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid?
2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid has a molecular weight of 366.37 g/mol, XLogP of 0.82, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 143672056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).