(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H20N4O3 — CID 103870414

IUPAC(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m1/s1
InChIKeyXWOBNBRUDDUEEY-QVDQXJPCSA-N
MW268.32 g/mol
LogP-0.10
Rot. Bonds7

About (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 103870414) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID103870414
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m1/s1
InChIKeyXWOBNBRUDDUEEY-QVDQXJPCSA-N
XLogP-0.10
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101040131
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222247
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145456436
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 22703806
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222141
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18300509
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22702758
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22705629
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18300800
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 22705823
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10255093
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22704527

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 103870414) is (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)CC(N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XWOBNBRUDDUEEY-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 268.32 g/mol, XLogP of -0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 103870414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).