(4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid

C13H15N3O6 — CID 173385497

IUPAC(4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid
SMILESNC(=O)C(=NO)c1ccc(O)c(C(=O)[C@H](N)CCC(=O)O)c1
InChIInChI=1S/C13H15N3O6/c14-8(2-4-10(18)19)12(20)7-5-6(1-3-9(7)17)11(16-22)13(15)21/h1,3,5,8,17,22H,2,4,14H2,(H2,15,21)(H,18,19)/t8-/m1/s1
InChIKeyMCAGKLPEEPGHNE-MRVPVSSYSA-N
MW309.28 g/mol
LogP-0.57
Rot. Bonds7

About (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid

(4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid (PubChem CID 173385497) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid
PubChem CID173385497
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name(4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid
SMILESNC(=O)C(=NO)c1ccc(O)c(C(=O)[C@H](N)CCC(=O)O)c1
InChIInChI=1S/C13H15N3O6/c14-8(2-4-10(18)19)12(20)7-5-6(1-3-9(7)17)11(16-22)13(15)21/h1,3,5,8,17,22H,2,4,14H2,(H2,15,21)(H,18,19)/t8-/m1/s1
InChIKeyMCAGKLPEEPGHNE-MRVPVSSYSA-N
XLogP-0.57
TPSA176.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid
CID 173408629
4-amino-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348060
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 173388109
4-amino-5-(2,5-dimethoxyphenyl)-5-oxopentanoic acid
CID 82348759
(4S)-4-amino-5-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-5-oxopentanoic acid
CID 101484105
(4S)-4,5-diamino-5-oxopentanoic acid
CID 22802675
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447
4-[[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methylidene]amino]pentanoic acid
CID 3025647
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
2-hydroxyimino-2-(2-hydroxyphenyl)acetic acid
CID 137194840
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid (CID 173385497) is (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid is NC(=O)C(=NO)c1ccc(O)c(C(=O)[C@H](N)CCC(=O)O)c1.
What is the InChIKey of (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid?
The InChIKey is MCAGKLPEEPGHNE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15N3O6/c14-8(2-4-10(18)19)12(20)7-5-6(1-3-9(7)17)11(16-22)13(15)21/h1,3,5,8,17,22H,2,4,14H2,(H2,15,21)(H,18,19)/t8-/m1/s1.
What are the key properties of (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid?
(4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid has a molecular weight of 309.28 g/mol, XLogP of -0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid is sourced from PubChem (CID 173385497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).