3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C21H25Cl2N3O4 — CID 139490554

IUPAC3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H25Cl2N3O4/c22-14-2-1-3-15(23)17(14)19(27)25-16(20(28)29)9-24-21(30)26-18-12-5-10-4-11(7-12)8-13(18)6-10/h1-3,10-13,16,18H,4-9H2,(H,25,27)(H,28,29)(H2,24,26,30)
InChIKeyACNCFEVHFDPBKD-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.30
Rot. Bonds6

About 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 139490554) has the molecular formula C21H25Cl2N3O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID139490554
Molecular FormulaC21H25Cl2N3O4
Molecular Weight454.35 g/mol
Exact Mass453.12
IUPAC Name3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H25Cl2N3O4/c22-14-2-1-3-15(23)17(14)19(27)25-16(20(28)29)9-24-21(30)26-18-12-5-10-4-11(7-12)8-13(18)6-10/h1-3,10-13,16,18H,4-9H2,(H,25,27)(H,28,29)(H2,24,26,30)
InChIKeyACNCFEVHFDPBKD-UHFFFAOYSA-N
XLogP3.30
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
CID 139506049
(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[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
CID 151243521
(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-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid
CID 139490720
(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-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68819267
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)propanoic acid
CID 139490884

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 139490554) is 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(NCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is ACNCFEVHFDPBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4/c22-14-2-1-3-15(23)17(14)19(27)25-16(20(28)29)9-24-21(30)26-18-12-5-10-4-11(7-12)8-13(18)6-10/h1-3,10-13,16,18H,4-9H2,(H,25,27)(H,28,29)(H2,24,26,30).
What are the key properties of 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 454.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 139490554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).