(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid

C12H12ClNO5 — CID 61152009

IUPAC(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H12ClNO5/c13-8-3-1-2-7(6-8)11(17)14-9(12(18)19)4-5-10(15)16/h1-3,6,9H,4-5H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyTUUBBWPXOYFQDM-VIFPVBQESA-N
MW285.68 g/mol
LogP1.39
Rot. Bonds6

About (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid

(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid (PubChem CID 61152009) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
PubChem CID61152009
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H12ClNO5/c13-8-3-1-2-7(6-8)11(17)14-9(12(18)19)4-5-10(15)16/h1-3,6,9H,4-5H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyTUUBBWPXOYFQDM-VIFPVBQESA-N
XLogP1.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 23793307
2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 4135322
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
5-[butyl(methyl)amino]-4-[(3-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 67832580
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
2-[[3-(cyanomethyl)benzoyl]amino]pentanedioic acid
CID 82179024
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 61244023
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid (CID 61152009) is (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid?
The InChIKey is TUUBBWPXOYFQDM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-8-3-1-2-7(6-8)11(17)14-9(12(18)19)4-5-10(15)16/h1-3,6,9H,4-5H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid?
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid has a molecular weight of 285.68 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 61152009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).