[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium

C16H15N4O5+ — CID 176830961

IUPAC[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c(C(=O)O)c1
InChIInChI=1S/C16H14N4O5/c1-17-9-3-4-11(12(5-9)15(22)23)14(21)20-13(16(24)25-2)6-10-7-18-8-19-10/h1,3-5,7-8,13H,6H2,2H3,(H2-,18,19,20,21,22,23)/p+1/t13-/m1/s1
InChIKeyBXKRSYCDLLEXBK-CYBMUJFWSA-O
MW343.32 g/mol
LogP1.22
Rot. Bonds6

About [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium

[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium (PubChem CID 176830961) has the molecular formula C16H15N4O5+ and a molecular weight of 343.32 g/mol. Its IUPAC name is [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium.

Molecular Properties

Compound Name[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
PubChem CID176830961
Molecular FormulaC16H15N4O5+
Molecular Weight343.32 g/mol
Exact Mass343.10
IUPAC Name[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c(C(=O)O)c1
InChIInChI=1S/C16H14N4O5/c1-17-9-3-4-11(12(5-9)15(22)23)14(21)20-13(16(24)25-2)6-10-7-18-8-19-10/h1,3-5,7-8,13H,6H2,2H3,(H2-,18,19,20,21,22,23)/p+1/t13-/m1/s1
InChIKeyBXKRSYCDLLEXBK-CYBMUJFWSA-O
XLogP1.22
TPSA125.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-hydroxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831009
[3-cyclopropyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831017
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-dimethoxyphenyl]-methylidyneazanium
CID 176831157
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831144
methyl (2R)-2-[(2-amino-4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831201
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831065
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
[3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium
CID 176831046
[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830999
[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831122
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The IUPAC name of [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium (CID 176830961) is [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium.
What is the SMILES notation for [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The canonical SMILES for [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium is C#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c(C(=O)O)c1.
What is the InChIKey of [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The InChIKey is BXKRSYCDLLEXBK-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H14N4O5/c1-17-9-3-4-11(12(5-9)15(22)23)14(21)20-13(16(24)25-2)6-10-7-18-8-19-10/h1,3-5,7-8,13H,6H2,2H3,(H2-,18,19,20,21,22,23)/p+1/t13-/m1/s1.
What are the key properties of [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium has a molecular weight of 343.32 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium is sourced from PubChem (CID 176830961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).