[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium

C14H13N4O3+ — CID 176831239

IUPAC[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C14H12N4O3/c1-15-10-4-2-9(3-5-10)13(19)18-12(14(20)21)6-11-7-16-8-17-11/h1-5,7-8,12H,6H2,(H2-,16,17,18,19,20,21)/p+1/t12-/m1/s1
InChIKeyUJIGJYHTIZTFIN-GFCCVEGCSA-O
MW285.28 g/mol
LogP1.43
Rot. Bonds5

About [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium

[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium (PubChem CID 176831239) has the molecular formula C14H13N4O3+ and a molecular weight of 285.28 g/mol. Its IUPAC name is [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium.

Molecular Properties

Compound Name[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
PubChem CID176831239
Molecular FormulaC14H13N4O3+
Molecular Weight285.28 g/mol
Exact Mass285.10
IUPAC Name[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C14H12N4O3/c1-15-10-4-2-9(3-5-10)13(19)18-12(14(20)21)6-11-7-16-8-17-11/h1-5,7-8,12H,6H2,(H2-,16,17,18,19,20,21)/p+1/t12-/m1/s1
InChIKeyUJIGJYHTIZTFIN-GFCCVEGCSA-O
XLogP1.43
TPSA99.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831065
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831144
[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831122
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium?
The IUPAC name of [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium (CID 176831239) is [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium.
What is the SMILES notation for [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium?
The canonical SMILES for [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium is C#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium?
The InChIKey is UJIGJYHTIZTFIN-GFCCVEGCSA-O. The full InChI is InChI=1S/C14H12N4O3/c1-15-10-4-2-9(3-5-10)13(19)18-12(14(20)21)6-11-7-16-8-17-11/h1-5,7-8,12H,6H2,(H2-,16,17,18,19,20,21)/p+1/t12-/m1/s1.
What are the key properties of [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium?
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium has a molecular weight of 285.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium is sourced from PubChem (CID 176831239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).