(2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid

C14H17ClN2O5 — CID 70022848

IUPAC(2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(NCCCl)C(=O)c1ccccc1
InChIInChI=1S/C14H17ClN2O5/c15-8-9-16-17(11(14(21)22)6-7-12(18)19)13(20)10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,18,19)(H,21,22)/t11-/m0/s1
InChIKeyCDWRYHYJGNDLPT-NSHDSACASA-N
MW328.75 g/mol
LogP1.19
Rot. Bonds9

About (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid

(2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid (PubChem CID 70022848) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid
PubChem CID70022848
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name(2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(NCCCl)C(=O)c1ccccc1
InChIInChI=1S/C14H17ClN2O5/c15-8-9-16-17(11(14(21)22)6-7-12(18)19)13(20)10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,18,19)(H,21,22)/t11-/m0/s1
InChIKeyCDWRYHYJGNDLPT-NSHDSACASA-N
XLogP1.19
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682
2-[benzoyl(2-carboxyethyl)amino]pentanoic acid
CID 82324538
(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid
CID 68522690
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
2-[benzoyl(2-carboxyethyl)amino]propanoic acid
CID 82324506
3-[benzoyl(1-phenylethyl)amino]propanoic acid
CID 82324526
(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid
CID 69149554
3-(2-chloroethylamino)-1-phenylpropan-1-one
CID 2047021
(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 60988422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid (CID 70022848) is (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N(NCCCl)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid?
The InChIKey is CDWRYHYJGNDLPT-NSHDSACASA-N. The full InChI is InChI=1S/C14H17ClN2O5/c15-8-9-16-17(11(14(21)22)6-7-12(18)19)13(20)10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,18,19)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid?
(2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid has a molecular weight of 328.75 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzoyl-(2-chloroethylamino)amino]pentanedioic acid is sourced from PubChem (CID 70022848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).