(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid

C14H14ClFN2O4 — CID 68820355

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CNC(=O)C1CC1)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C14H14ClFN2O4/c15-8-2-1-3-9(16)11(8)13(20)18-10(14(21)22)6-17-12(19)7-4-5-7/h1-3,7,10H,4-6H2,(H,17,19)(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeySXMMFVVFIYQZNM-JTQLQIEISA-N
MW328.73 g/mol
LogP1.19
Rot. Bonds6

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid (PubChem CID 68820355) has the molecular formula C14H14ClFN2O4 and a molecular weight of 328.73 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
PubChem CID68820355
Molecular FormulaC14H14ClFN2O4
Molecular Weight328.73 g/mol
Exact Mass328.06
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CNC(=O)C1CC1)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C14H14ClFN2O4/c15-8-2-1-3-9(16)11(8)13(20)18-10(14(21)22)6-17-12(19)7-4-5-7/h1-3,7,10H,4-6H2,(H,17,19)(H,18,20)(H,21,22)/t10-/m0/s1
InChIKeySXMMFVVFIYQZNM-JTQLQIEISA-N
XLogP1.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
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
N-(2-amino-2-cyclopropylethyl)-2-chloro-6-fluorobenzamide
CID 115301115
1-(2-chloro-6-fluorobenzoyl)-N-(2-methylpropyl)piperidine-4-carboxamide
CID 113002767
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
CID 139506049
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538290
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
CID 151243521
2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid
CID 20610014
2-chloro-N-[2-(cyclopropylamino)ethyl]-6-fluorobenzamide
CID 62664556
2-chloro-N-[(4-chlorocyclohexyl)methyl]-6-fluorobenzamide
CID 114147976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid (CID 68820355) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid is O=C(N[C@@H](CNC(=O)C1CC1)C(=O)O)c1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid?
The InChIKey is SXMMFVVFIYQZNM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClFN2O4/c15-8-2-1-3-9(16)11(8)13(20)18-10(14(21)22)6-17-12(19)7-4-5-7/h1-3,7,10H,4-6H2,(H,17,19)(H,18,20)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid has a molecular weight of 328.73 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid is sourced from PubChem (CID 68820355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).