(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C7H8ClN3O3 — CID 175906172

IUPAC(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(Cl)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H8ClN3O3/c8-7(14)11-5(6(12)13)1-4-2-9-3-10-4/h2-3,5H,1H2,(H,9,10)(H,11,14)(H,12,13)/t5-/m0/s1
InChIKeyTUECOEQJMQIXKT-YFKPBYRVSA-N
MW217.61 g/mol
LogP0.35
Rot. Bonds4

About (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 175906172) has the molecular formula C7H8ClN3O3 and a molecular weight of 217.61 g/mol. Its IUPAC name is (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID175906172
Molecular FormulaC7H8ClN3O3
Molecular Weight217.61 g/mol
Exact Mass217.03
IUPAC Name(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(Cl)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H8ClN3O3/c8-7(14)11-5(6(12)13)1-4-2-9-3-10-4/h2-3,5H,1H2,(H,9,10)(H,11,14)(H,12,13)/t5-/m0/s1
InChIKeyTUECOEQJMQIXKT-YFKPBYRVSA-N
XLogP0.35
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
CID 162305209
CID 162305209
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 175906172) is (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid is O=C(Cl)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is TUECOEQJMQIXKT-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H8ClN3O3/c8-7(14)11-5(6(12)13)1-4-2-9-3-10-4/h2-3,5H,1H2,(H,9,10)(H,11,14)(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 217.61 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 175906172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).