(2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid

C13H13Cl2N3O6 — CID 146197193

IUPAC(2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2N3O6/c14-4-9(19)17-6-3-7(15)11(16-5-6)12(22)18-8(13(23)24)1-2-10(20)21/h3,5,8H,1-2,4H2,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-/m0/s1
InChIKeyCNMKSPUNKJEFAT-QMMMGPOBSA-N
MW378.17 g/mol
LogP0.96
Rot. Bonds8

About (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 146197193) has the molecular formula C13H13Cl2N3O6 and a molecular weight of 378.17 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID146197193
Molecular FormulaC13H13Cl2N3O6
Molecular Weight378.17 g/mol
Exact Mass377.02
IUPAC Name(2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2N3O6/c14-4-9(19)17-6-3-7(15)11(16-5-6)12(22)18-8(13(23)24)1-2-10(20)21/h3,5,8H,1-2,4H2,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-/m0/s1
InChIKeyCNMKSPUNKJEFAT-QMMMGPOBSA-N
XLogP0.96
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid (CID 146197193) is (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is CNMKSPUNKJEFAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13Cl2N3O6/c14-4-9(19)17-6-3-7(15)11(16-5-6)12(22)18-8(13(23)24)1-2-10(20)21/h3,5,8H,1-2,4H2,(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 378.17 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-5-[(2-chloroacetyl)amino]pyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 146197193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).