(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid

C21H25Cl2N3O5 — CID 139506037

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NCC12CC3CC(C1)C(O)(C3)C2
InChIInChI=1S/C21H25Cl2N3O5/c22-13-2-1-3-14(23)16(13)17(27)26-15(18(28)29)8-24-19(30)25-10-20-5-11-4-12(7-20)21(31,6-11)9-20/h1-3,11-12,15,31H,4-10H2,(H,26,27)(H,28,29)(H2,24,25,30)/t11?,12?,15-,20?,21?/m0/s1
InChIKeyJTKBMYDURGOPEO-SRBGTDILSA-N
MW470.35 g/mol
LogP2.42
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid (PubChem CID 139506037) has the molecular formula C21H25Cl2N3O5 and a molecular weight of 470.35 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid
PubChem CID139506037
Molecular FormulaC21H25Cl2N3O5
Molecular Weight470.35 g/mol
Exact Mass469.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid
SMILESO=C(NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NCC12CC3CC(C1)C(O)(C3)C2
InChIInChI=1S/C21H25Cl2N3O5/c22-13-2-1-3-14(23)16(13)17(27)26-15(18(28)29)8-24-19(30)25-10-20-5-11-4-12(7-20)21(31,6-11)9-20/h1-3,11-12,15,31H,4-10H2,(H,26,27)(H,28,29)(H2,24,25,30)/t11?,12?,15-,20?,21?/m0/s1
InChIKeyJTKBMYDURGOPEO-SRBGTDILSA-N
XLogP2.42
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid
CID 139490720
(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
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
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-cyclopropyl-2-[(2,6-dichlorobenzoyl)amino]acetic acid
CID 62694940
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid (CID 139506037) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid is O=C(NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)NCC12CC3CC(C1)C(O)(C3)C2.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid?
The InChIKey is JTKBMYDURGOPEO-SRBGTDILSA-N. The full InChI is InChI=1S/C21H25Cl2N3O5/c22-13-2-1-3-14(23)16(13)17(27)26-15(18(28)29)8-24-19(30)25-10-20-5-11-4-12(7-20)21(31,6-11)9-20/h1-3,11-12,15,31H,4-10H2,(H,26,27)(H,28,29)(H2,24,25,30)/t11?,12?,15-,20?,21?/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid has a molecular weight of 470.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 139506037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).