(4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid

C16H17N5O3 — CID 91563381

IUPAC(4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid
SMILES[N-]=[N+]=CC(Cc1ccccc1)(C(=O)O)C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C16H17N5O3/c17-13(6-12-8-19-10-20-12)14(22)16(9-21-18,15(23)24)7-11-4-2-1-3-5-11/h1-5,8-10,13H,6-7,17H2,(H,19,20)(H,23,24)/t13-,16?/m0/s1
InChIKeyOLVIPEMKFHINOK-KNVGNIICSA-N
MW327.34 g/mol
LogP0.46
Rot. Bonds8

About (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid

(4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid (PubChem CID 91563381) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid
PubChem CID91563381
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name(4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid
SMILES[N-]=[N+]=CC(Cc1ccccc1)(C(=O)O)C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C16H17N5O3/c17-13(6-12-8-19-10-20-12)14(22)16(9-21-18,15(23)24)7-11-4-2-1-3-5-11/h1-5,8-10,13H,6-7,17H2,(H,19,20)(H,23,24)/t13-,16?/m0/s1
InChIKeyOLVIPEMKFHINOK-KNVGNIICSA-N
XLogP0.46
TPSA145.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174573236
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CID 173470688
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CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid (CID 91563381) is (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid is [N-]=[N+]=CC(Cc1ccccc1)(C(=O)O)C(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid?
The InChIKey is OLVIPEMKFHINOK-KNVGNIICSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-13(6-12-8-19-10-20-12)14(22)16(9-21-18,15(23)24)7-11-4-2-1-3-5-11/h1-5,8-10,13H,6-7,17H2,(H,19,20)(H,23,24)/t13-,16?/m0/s1.
What are the key properties of (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid?
(4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid has a molecular weight of 327.34 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid is sourced from PubChem (CID 91563381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).