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

C12H20N4O3 — CID 167431123

IUPAC(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCN(C(=O)C(C)(C)CN)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-12(2,6-13)11(19)16(3)9(10(17)18)4-8-5-14-7-15-8/h5,7,9H,4,6,13H2,1-3H3,(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyCGJALZXHGHKPQO-VIFPVBQESA-N
MW268.32 g/mol
LogP-0.15
Rot. Bonds6

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

(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 167431123) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID167431123
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCN(C(=O)C(C)(C)CN)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-12(2,6-13)11(19)16(3)9(10(17)18)4-8-5-14-7-15-8/h5,7,9H,4,6,13H2,1-3H3,(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyCGJALZXHGHKPQO-VIFPVBQESA-N
XLogP-0.15
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
CID 25153776
2-[cyclopentyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 174591742
(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 90857792
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate
CID 90700771
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 167431123) is (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid is CN(C(=O)C(C)(C)CN)[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is CGJALZXHGHKPQO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,6-13)11(19)16(3)9(10(17)18)4-8-5-14-7-15-8/h5,7,9H,4,6,13H2,1-3H3,(H,14,15)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 268.32 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 167431123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).