(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C8H10ClN3O3 — CID 156779892

IUPAC(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCl)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H10ClN3O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeySFUHFOLHNZMHBP-LURJTMIESA-N
MW231.64 g/mol
LogP-0.24
Rot. Bonds5

About (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 156779892) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID156779892
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Name(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCl)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H10ClN3O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeySFUHFOLHNZMHBP-LURJTMIESA-N
XLogP-0.24
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
CID 162305209
CID 162305209
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 54503753
(2S)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 156779892) is (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(CCl)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SFUHFOLHNZMHBP-LURJTMIESA-N. The full InChI is InChI=1S/C8H10ClN3O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 231.64 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 156779892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).