(2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid

C12H18N6O5 — CID 141074977

IUPAC(2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid
SMILESNCC(=O)C(C(=O)CN)(c1cnc[nH]1)[C@](N)(C(=O)O)C(=O)CN
InChIInChI=1S/C12H18N6O5/c13-1-7(19)11(8(20)2-14,6-4-17-5-18-6)12(16,10(22)23)9(21)3-15/h4-5H,1-3,13-16H2,(H,17,18)(H,22,23)/t12-/m1/s1
InChIKeyWOWCNKNHNSZIBL-GFCCVEGCSA-N
MW326.31 g/mol
LogP-3.99
Rot. Bonds9

About (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid

(2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid (PubChem CID 141074977) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid
PubChem CID141074977
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name(2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid
SMILESNCC(=O)C(C(=O)CN)(c1cnc[nH]1)[C@](N)(C(=O)O)C(=O)CN
InChIInChI=1S/C12H18N6O5/c13-1-7(19)11(8(20)2-14,6-4-17-5-18-6)12(16,10(22)23)9(21)3-15/h4-5H,1-3,13-16H2,(H,17,18)(H,22,23)/t12-/m1/s1
InChIKeyWOWCNKNHNSZIBL-GFCCVEGCSA-N
XLogP-3.99
TPSA221.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.31
LogP ≤ 5-3.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 70039288
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(2S)-2-hydrazinyl-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 124638542
5-(1,1-difluoro-2-methylpropyl)-1H-imidazole
CID 166858374
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CID 140542846
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bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid?
The IUPAC name of (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid (CID 141074977) is (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid.
What is the SMILES notation for (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid?
The canonical SMILES for (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid is NCC(=O)C(C(=O)CN)(c1cnc[nH]1)[C@](N)(C(=O)O)C(=O)CN.
What is the InChIKey of (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid?
The InChIKey is WOWCNKNHNSZIBL-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18N6O5/c13-1-7(19)11(8(20)2-14,6-4-17-5-18-6)12(16,10(22)23)9(21)3-15/h4-5H,1-3,13-16H2,(H,17,18)(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid?
(2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid has a molecular weight of 326.31 g/mol, XLogP of -3.99, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-diamino-2,3-bis(2-aminoacetyl)-3-(1H-imidazol-5-yl)-4-oxopentanoic acid is sourced from PubChem (CID 141074977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).