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

C12H20N4O3 — CID 103869358

IUPAC2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(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)/t7-,9?,10-/m0/s1
InChIKeyQNBYCZTZNOVDMI-JBVFEPGOSA-N
MW268.32 g/mol
LogP-0.10
Rot. Bonds7

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

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 103869358) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID103869358
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(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)/t7-,9?,10-/m0/s1
InChIKeyQNBYCZTZNOVDMI-JBVFEPGOSA-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

2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18221760
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18501870
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18293579
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18294769
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18297405
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 22702127
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18294767
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18293977
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18297804
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18294907
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22701839
2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 145456161

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 103869358) is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC[C@H](C)[C@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is QNBYCZTZNOVDMI-JBVFEPGOSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(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)/t7-,9?,10-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[(2S,3S)-2-amino-3-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 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 103869358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).