2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid

C10H18N4O2 — CID 22319441

IUPAC2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(N)C(C)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H18N4O2/c1-6(11)7(2)14-9(10(15)16)3-8-4-12-5-13-8/h4-7,9,14H,3,11H2,1-2H3,(H,12,13)(H,15,16)
InChIKeyKCMTVJQUIHHGHR-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.27
Rot. Bonds6

About 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid

2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22319441) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID22319441
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(N)C(C)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H18N4O2/c1-6(11)7(2)14-9(10(15)16)3-8-4-12-5-13-8/h4-7,9,14H,3,11H2,1-2H3,(H,12,13)(H,15,16)
InChIKeyKCMTVJQUIHHGHR-UHFFFAOYSA-N
XLogP-0.27
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
CID 14808242
CID 158288818
CID 158288818
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]butanoic acid
CID 14808269
CID 162305209
CID 162305209
(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
CID 175768754
(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid
CID 88923241
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218585

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 22319441) is 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid is CC(N)C(C)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KCMTVJQUIHHGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-6(11)7(2)14-9(10(15)16)3-8-4-12-5-13-8/h4-7,9,14H,3,11H2,1-2H3,(H,12,13)(H,15,16).
What are the key properties of 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid?
2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 226.28 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22319441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).