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

C10H17N3O3 — CID 178181329

IUPAC(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)(O)CN[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H17N3O3/c1-10(2,16)5-12-8(9(14)15)3-7-4-11-6-13-7/h4,6,8,12,16H,3,5H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1
InChIKeyMWHIEBHTXQZSLG-QMMMGPOBSA-N
MW227.26 g/mol
LogP-0.23
Rot. Bonds6

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

(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 178181329) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID178181329
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)(O)CN[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H17N3O3/c1-10(2,16)5-12-8(9(14)15)3-7-4-11-6-13-7/h4,6,8,12,16H,3,5H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1
InChIKeyMWHIEBHTXQZSLG-QMMMGPOBSA-N
XLogP-0.23
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 90892111
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
CID 162305209
CID 162305209
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330520
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 129303291
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
CID 71502130
CID 71502130
(2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
CID 134820226
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
CID 175768754
(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 178181329) is (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)(O)CN[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is MWHIEBHTXQZSLG-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-10(2,16)5-12-8(9(14)15)3-7-4-11-6-13-7/h4,6,8,12,16H,3,5H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 227.26 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 178181329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).