(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid

C14H16N4O4 — CID 90302912

IUPAC(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)c1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C14H16N4O4/c15-18-16-8-2-1-3-12(14(21)22)17-13(20)11-6-4-10(9-19)5-7-11/h4-7,9,12H,1-3,8H2,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyZNMRIVYHJOVHRD-LBPRGKRZSA-N
MW304.31 g/mol
LogP2.16
Rot. Bonds9

About (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid

(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid (PubChem CID 90302912) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid
PubChem CID90302912
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)c1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C14H16N4O4/c15-18-16-8-2-1-3-12(14(21)22)17-13(20)11-6-4-10(9-19)5-7-11/h4-7,9,12H,1-3,8H2,(H,17,20)(H,21,22)/t12-/m0/s1
InChIKeyZNMRIVYHJOVHRD-LBPRGKRZSA-N
XLogP2.16
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-formylbenzoyl)amino]-3-hydroxypropanoic acid
CID 125484351
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid
CID 118655290
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate
CID 101483542
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 156694813
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142

Frequently Asked Questions

What is the IUPAC name of (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid (CID 90302912) is (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid is [N-]=[N+]=NCCCC[C@H](NC(=O)c1ccc(C=O)cc1)C(=O)O.
What is the InChIKey of (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid?
The InChIKey is ZNMRIVYHJOVHRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O4/c15-18-16-8-2-1-3-12(14(21)22)17-13(20)11-6-4-10(9-19)5-7-11/h4-7,9,12H,1-3,8H2,(H,17,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid?
(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid has a molecular weight of 304.31 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 90302912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).