(2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid

C22H28N4O4 — CID 90733818

IUPAC(2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid
SMILESCC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCC[C@H](N)C(=O)O)cc2)cc1
InChIInChI=1S/C22H28N4O4/c1-15(27)25-18-9-5-16(6-10-18)14-17-7-11-19(12-8-17)26-22(30)24-13-3-2-4-20(23)21(28)29/h5-12,20H,2-4,13-14,23H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30)/t20-/m0/s1
InChIKeyVWOSGAYIYLNNAI-FQEVSTJZSA-N
MW412.49 g/mol
LogP2.94
Rot. Bonds10

About (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid

(2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid (PubChem CID 90733818) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid
PubChem CID90733818
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid
SMILESCC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCC[C@H](N)C(=O)O)cc2)cc1
InChIInChI=1S/C22H28N4O4/c1-15(27)25-18-9-5-16(6-10-18)14-17-7-11-19(12-8-17)26-22(30)24-13-3-2-4-20(23)21(28)29/h5-12,20H,2-4,13-14,23H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30)/t20-/m0/s1
InChIKeyVWOSGAYIYLNNAI-FQEVSTJZSA-N
XLogP2.94
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic 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

(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid?
The IUPAC name of (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid (CID 90733818) is (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid.
What is the SMILES notation for (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid?
The canonical SMILES for (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid is CC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCC[C@H](N)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid?
The InChIKey is VWOSGAYIYLNNAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(27)25-18-9-5-16(6-10-18)14-17-7-11-19(12-8-17)26-22(30)24-13-3-2-4-20(23)21(28)29/h5-12,20H,2-4,13-14,23H2,1H3,(H,25,27)(H,28,29)(H2,24,26,30)/t20-/m0/s1.
What are the key properties of (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid?
(2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid has a molecular weight of 412.49 g/mol, XLogP of 2.94, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoylamino]-2-aminohexanoic acid is sourced from PubChem (CID 90733818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).