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

C9H13N3O4 — CID 14308140

IUPAC(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCO)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4/c13-2-1-8(14)12-7(9(15)16)3-6-4-10-5-11-6/h4-5,7,13H,1-3H2,(H,10,11)(H,12,14)(H,15,16)/t7-/m0/s1
InChIKeyNOVOHIWPMSGYDA-ZETCQYMHSA-N
MW227.22 g/mol
LogP-1.10
Rot. Bonds6

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

(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 14308140) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID14308140
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CCO)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4/c13-2-1-8(14)12-7(9(15)16)3-6-4-10-5-11-6/h4-5,7,13H,1-3H2,(H,10,11)(H,12,14)(H,15,16)/t7-/m0/s1
InChIKeyNOVOHIWPMSGYDA-ZETCQYMHSA-N
XLogP-1.10
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
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(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 14308140) is (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is O=C(CCO)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is NOVOHIWPMSGYDA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O4/c13-2-1-8(14)12-7(9(15)16)3-6-4-10-5-11-6/h4-5,7,13H,1-3H2,(H,10,11)(H,12,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 14308140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).