(3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate

C18H16ClN2O6- — CID 7320592

IUPAC(3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17ClN2O6/c1-11(27-13-5-3-2-4-6-13)18(24)20-16(10-17(22)23)14-9-12(21(25)26)7-8-15(14)19/h2-9,11,16H,10H2,1H3,(H,20,24)(H,22,23)/p-1/t11-,16+/m1/s1
InChIKeyWRLVSFAKBTZMRE-BZNIZROVSA-M
MW391.79 g/mol
LogP2.01
Rot. Bonds8

About (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate

(3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate (PubChem CID 7320592) has the molecular formula C18H16ClN2O6- and a molecular weight of 391.79 g/mol. Its IUPAC name is (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate.

Molecular Properties

Compound Name(3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate
PubChem CID7320592
Molecular FormulaC18H16ClN2O6-
Molecular Weight391.79 g/mol
Exact Mass391.07
IUPAC Name(3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate
SMILESC[C@@H](Oc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17ClN2O6/c1-11(27-13-5-3-2-4-6-13)18(24)20-16(10-17(22)23)14-9-12(21(25)26)7-8-15(14)19/h2-9,11,16H,10H2,1H3,(H,20,24)(H,22,23)/p-1/t11-,16+/m1/s1
InChIKeyWRLVSFAKBTZMRE-BZNIZROVSA-M
XLogP2.01
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-benzoylphenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 18107823
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
CID 7865460
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenoxypropanamide
CID 7453832
(2S)-N-(2-methyl-4-nitrophenyl)-2-phenoxypropanamide
CID 7453834
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid
CID 7319511
(2R)-N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)propanamide
CID 7865200
N-[1-(3-nitrophenyl)ethyl]-2-(4-phenylphenoxy)propanamide
CID 55876472
(2S)-2-(4-nitrophenoxy)-N-(2,4,6-trichlorophenyl)propanamide
CID 7816817
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
2-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-nitrobenzohydrazide
CID 8960583

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate?
The IUPAC name of (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate (CID 7320592) is (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate.
What is the SMILES notation for (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate?
The canonical SMILES for (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate is C[C@@H](Oc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate?
The InChIKey is WRLVSFAKBTZMRE-BZNIZROVSA-M. The full InChI is InChI=1S/C18H17ClN2O6/c1-11(27-13-5-3-2-4-6-13)18(24)20-16(10-17(22)23)14-9-12(21(25)26)7-8-15(14)19/h2-9,11,16H,10H2,1H3,(H,20,24)(H,22,23)/p-1/t11-,16+/m1/s1.
What are the key properties of (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate?
(3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate has a molecular weight of 391.79 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-5-nitrophenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]propanoate is sourced from PubChem (CID 7320592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).