(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid

C12H12Cl2N2O5 — CID 107564256

IUPAC(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H12Cl2N2O5/c1-2-3-9(12(18)19)15-11(17)7-4-6(16(20)21)5-8(13)10(7)14/h4-5,9H,2-3H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyDRNMQEXFWKIGJW-VIFPVBQESA-N
MW335.14 g/mol
LogP2.88
Rot. Bonds6

About (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid

(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid (PubChem CID 107564256) has the molecular formula C12H12Cl2N2O5 and a molecular weight of 335.14 g/mol. Its IUPAC name is (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
PubChem CID107564256
Molecular FormulaC12H12Cl2N2O5
Molecular Weight335.14 g/mol
Exact Mass334.01
IUPAC Name(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H12Cl2N2O5/c1-2-3-9(12(18)19)15-11(17)7-4-6(16(20)21)5-8(13)10(7)14/h4-5,9H,2-3H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyDRNMQEXFWKIGJW-VIFPVBQESA-N
XLogP2.88
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.88
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

(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
2,3-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzamide
CID 107189107
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid
CID 108731649
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid (CID 107564256) is (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid is CCC[C@H](NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is DRNMQEXFWKIGJW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12Cl2N2O5/c1-2-3-9(12(18)19)15-11(17)7-4-6(16(20)21)5-8(13)10(7)14/h4-5,9H,2-3H2,1H3,(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid?
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 335.14 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 107564256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).