2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid

C14H20ClN3O5 — CID 22807398

IUPAC2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid
SMILESNCCC[C@H](N)C(=O)O.O=C(O)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNO3.C5H12N2O2/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;6-3-1-2-4(7)5(8)9/h1-4H,5H2,(H,11,14)(H,12,13);4H,1-3,6-7H2,(H,8,9)/t;4-/m.0/s1
InChIKeyQJYGCRAYSKUNMN-VWMHFEHESA-N
MW345.78 g/mol
LogP0.29
Rot. Bonds7

About 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid

2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid (PubChem CID 22807398) has the molecular formula C14H20ClN3O5 and a molecular weight of 345.78 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid
PubChem CID22807398
Molecular FormulaC14H20ClN3O5
Molecular Weight345.78 g/mol
Exact Mass345.11
IUPAC Name2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid
SMILESNCCC[C@H](N)C(=O)O.O=C(O)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNO3.C5H12N2O2/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;6-3-1-2-4(7)5(8)9/h1-4H,5H2,(H,11,14)(H,12,13);4H,1-3,6-7H2,(H,8,9)/t;4-/m.0/s1
InChIKeyQJYGCRAYSKUNMN-VWMHFEHESA-N
XLogP0.29
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-chlorophenoxy)benzoyl]amino]acetic acid
CID 66812377
2-anilinoacetic acid;2,5-diaminopentanoic acid
CID 90018517
(2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid
CID 10315326
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
zinc 2,5-diaminopentanoic acid
CID 56838280
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
2-[[4-(5-chloro-2-pyridinyl)benzoyl]amino]acetic acid
CID 169198581
2-[(4-chlorobenzoyl)amino]acetyl chloride
CID 14545092
2-[[(4-chlorobenzoyl)amino]carbamoylamino]acetic acid
CID 172764619
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid?
The IUPAC name of 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid (CID 22807398) is 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid.
What is the SMILES notation for 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid?
The canonical SMILES for 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid is NCCC[C@H](N)C(=O)O.O=C(O)CNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid?
The InChIKey is QJYGCRAYSKUNMN-VWMHFEHESA-N. The full InChI is InChI=1S/C9H8ClNO3.C5H12N2O2/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;6-3-1-2-4(7)5(8)9/h1-4H,5H2,(H,11,14)(H,12,13);4H,1-3,6-7H2,(H,8,9)/t;4-/m.0/s1.
What are the key properties of 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid?
2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid has a molecular weight of 345.78 g/mol, XLogP of 0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid is sourced from PubChem (CID 22807398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).