(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid

C23H29Cl2N3O4 — CID 139490720

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid
SMILESCC12CC3CC(C)(C1)CC(NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)(C3)C2
InChIInChI=1S/C23H29Cl2N3O4/c1-21-6-13-7-22(2,10-21)12-23(8-13,11-21)28-20(32)26-9-16(19(30)31)27-18(29)17-14(24)4-3-5-15(17)25/h3-5,13,16H,6-12H2,1-2H3,(H,27,29)(H,30,31)(H2,26,28,32)/t13?,16-,21?,22?,23?/m0/s1
InChIKeyKDJYQCKNUWKBTH-WYPFCQKBSA-N
MW482.41 g/mol
LogP4.22
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid (PubChem CID 139490720) has the molecular formula C23H29Cl2N3O4 and a molecular weight of 482.41 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid
PubChem CID139490720
Molecular FormulaC23H29Cl2N3O4
Molecular Weight482.41 g/mol
Exact Mass481.15
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid
SMILESCC12CC3CC(C)(C1)CC(NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)(C3)C2
InChIInChI=1S/C23H29Cl2N3O4/c1-21-6-13-7-22(2,10-21)12-23(8-13,11-21)28-20(32)26-9-16(19(30)31)27-18(29)17-14(24)4-3-5-15(17)25/h3-5,13,16H,6-12H2,1-2H3,(H,27,29)(H,30,31)(H2,26,28,32)/t13?,16-,21?,22?,23?/m0/s1
InChIKeyKDJYQCKNUWKBTH-WYPFCQKBSA-N
XLogP4.22
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic 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-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid
CID 139506026
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid
CID 139506037
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
CID 151243521
3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 139490554
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
CID 139491088
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
CID 139506049
1-(3-chlorophenyl)-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
CID 98157418
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68819267
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
CID 79997650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid (CID 139490720) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid is CC12CC3CC(C)(C1)CC(NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)(C3)C2.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid?
The InChIKey is KDJYQCKNUWKBTH-WYPFCQKBSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4/c1-21-6-13-7-22(2,10-21)12-23(8-13,11-21)28-20(32)26-9-16(19(30)31)27-18(29)17-14(24)4-3-5-15(17)25/h3-5,13,16H,6-12H2,1-2H3,(H,27,29)(H,30,31)(H2,26,28,32)/t13?,16-,21?,22?,23?/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid has a molecular weight of 482.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 139490720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).