(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid

C12H13ClN2O5 — CID 106500238

IUPAC(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1cc(O)ccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c13-8-2-1-6(16)5-7(8)11(18)15-9(12(19)20)3-4-10(14)17/h1-2,5,9,16H,3-4H2,(H2,14,17)(H,15,18)(H,19,20)/t9-/m0/s1
InChIKeyPTWOKKQKOCQHBE-VIFPVBQESA-N
MW300.70 g/mol
LogP0.49
Rot. Bonds6

About (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid (PubChem CID 106500238) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid
PubChem CID106500238
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1cc(O)ccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c13-8-2-1-6(16)5-7(8)11(18)15-9(12(19)20)3-4-10(14)17/h1-2,5,9,16H,3-4H2,(H2,14,17)(H,15,18)(H,19,20)/t9-/m0/s1
InChIKeyPTWOKKQKOCQHBE-VIFPVBQESA-N
XLogP0.49
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107721564
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
6-amino-2-[(2,5-dichlorobenzoyl)amino]-6-oxohexanoic acid
CID 54245496
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
(2S)-5-amino-2-[(5-chloro-2-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 29054204
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
(2S)-5-amino-2-[(5-chlorothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 61144475

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid (CID 106500238) is (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)c1cc(O)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is PTWOKKQKOCQHBE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-8-2-1-6(16)5-7(8)11(18)15-9(12(19)20)3-4-10(14)17/h1-2,5,9,16H,3-4H2,(H2,14,17)(H,15,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 300.70 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 106500238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).