(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate

C16H11Cl2N2O5- — CID 7300595

IUPAC(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
SMILESO=C([O-])C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12Cl2N2O5/c17-11-5-2-6-12(18)15(11)16(23)19-13(8-14(21)22)9-3-1-4-10(7-9)20(24)25/h1-7,13H,8H2,(H,19,23)(H,21,22)/p-1/t13-/m0/s1
InChIKeyIRRIXZZRBRMQMX-ZDUSSCGKSA-M
MW382.18 g/mol
LogP2.51
Rot. Bonds6

About (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate

(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate (PubChem CID 7300595) has the molecular formula C16H11Cl2N2O5- and a molecular weight of 382.18 g/mol. Its IUPAC name is (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
PubChem CID7300595
Molecular FormulaC16H11Cl2N2O5-
Molecular Weight382.18 g/mol
Exact Mass381.01
IUPAC Name(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
SMILESO=C([O-])C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12Cl2N2O5/c17-11-5-2-6-12(18)15(11)16(23)19-13(8-14(21)22)9-3-1-4-10(7-9)20(24)25/h1-7,13H,8H2,(H,19,23)(H,21,22)/p-1/t13-/m0/s1
InChIKeyIRRIXZZRBRMQMX-ZDUSSCGKSA-M
XLogP2.51
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310726
(3S)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310727
(3S)-3-(4-chlorophenyl)-3-[(2,6-dichlorobenzoyl)amino]propanoate
CID 7310460
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 4056260
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
4-hydroxy-N-[1-(3-nitrophenyl)propyl]benzamide
CID 11392415
2,6-dichloro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702472
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 7310436
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate?
The IUPAC name of (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate (CID 7300595) is (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate?
The canonical SMILES for (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate is O=C([O-])C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate?
The InChIKey is IRRIXZZRBRMQMX-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H12Cl2N2O5/c17-11-5-2-6-12(18)15(11)16(23)19-13(8-14(21)22)9-3-1-4-10(7-9)20(24)25/h1-7,13H,8H2,(H,19,23)(H,21,22)/p-1/t13-/m0/s1.
What are the key properties of (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate?
(3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate has a molecular weight of 382.18 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,6-dichlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 7300595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).