(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid

C18H15Cl2F2N3O4 — CID 139506209

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
SMILESO=C(NCc1cc(F)cc(F)c1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C18H15Cl2F2N3O4/c19-12-2-1-3-13(20)15(12)16(26)25-14(17(27)28)8-24-18(29)23-7-9-4-10(21)6-11(22)5-9/h1-6,14H,7-8H2,(H,25,26)(H,27,28)(H2,23,24,29)/t14-/m0/s1
InChIKeyAGJPMUOFIKVSAO-AWEZNQCLSA-N
MW446.24 g/mol
LogP2.95
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid (PubChem CID 139506209) has the molecular formula C18H15Cl2F2N3O4 and a molecular weight of 446.24 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
PubChem CID139506209
Molecular FormulaC18H15Cl2F2N3O4
Molecular Weight446.24 g/mol
Exact Mass445.04
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
SMILESO=C(NCc1cc(F)cc(F)c1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C18H15Cl2F2N3O4/c19-12-2-1-3-13(20)15(12)16(26)25-14(17(27)28)8-24-18(29)23-7-9-4-10(21)6-11(22)5-9/h1-6,14H,7-8H2,(H,25,26)(H,27,28)(H2,23,24,29)/t14-/m0/s1
InChIKeyAGJPMUOFIKVSAO-AWEZNQCLSA-N
XLogP2.95
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
CID 151243521
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid
CID 139506026
3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 139490554
(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[5.5]undecan-3-ylcarbamoylamino)propanoic acid
CID 139506049
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid
CID 163903076
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid
CID 139506037
2,6-dichloro-N-[(4-fluorophenyl)methyl]benzamide
CID 841148
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
CID 139491088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid (CID 139506209) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid is O=C(NCc1cc(F)cc(F)c1)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is AGJPMUOFIKVSAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15Cl2F2N3O4/c19-12-2-1-3-13(20)15(12)16(26)25-14(17(27)28)8-24-18(29)23-7-9-4-10(21)6-11(22)5-9/h1-6,14H,7-8H2,(H,25,26)(H,27,28)(H2,23,24,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 446.24 g/mol, XLogP of 2.95, 7 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-difluorophenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 139506209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).