(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid

C16H12ClFN2O5 — CID 7319511

IUPAC(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccc(F)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12ClFN2O5/c17-13-5-4-11(20(24)25)7-12(13)14(8-15(21)22)19-16(23)9-2-1-3-10(18)6-9/h1-7,14H,8H2,(H,19,23)(H,21,22)/t14-/m0/s1
InChIKeyYIFLJUCDPYDSSB-AWEZNQCLSA-N
MW366.73 g/mol
LogP3.33
Rot. Bonds6

About (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid

(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid (PubChem CID 7319511) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid
PubChem CID7319511
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccc(F)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12ClFN2O5/c17-13-5-4-11(20(24)25)7-12(13)14(8-15(21)22)19-16(23)9-2-1-3-10(18)6-9/h1-7,14H,8H2,(H,19,23)(H,21,22)/t14-/m0/s1
InChIKeyYIFLJUCDPYDSSB-AWEZNQCLSA-N
XLogP3.33
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 4915880
2-chloro-N'-(3-fluorobenzoyl)-4-nitrobenzohydrazide
CID 17386817
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
(3R)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310726
(3S)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310727
(3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate
CID 7320592
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid
CID 42554627
3-(2,5-dichlorophenyl)-3-[[2-(3-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 90093503
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 3985638
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid (CID 7319511) is (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cccc(F)c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid?
The InChIKey is YIFLJUCDPYDSSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c17-13-5-4-11(20(24)25)7-12(13)14(8-15(21)22)19-16(23)9-2-1-3-10(18)6-9/h1-7,14H,8H2,(H,19,23)(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid?
(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid has a molecular weight of 366.73 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 7319511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).