methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate

C10H16N4O3 — CID 139662879

IUPACmethyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)Nc1nccn1C
InChIInChI=1S/C10H16N4O3/c1-14-6-5-12-10(14)13-8(15)4-3-7(11)9(16)17-2/h5-7H,3-4,11H2,1-2H3,(H,12,13,15)/t7-/m0/s1
InChIKeyNFPVWLUTDNHDPE-ZETCQYMHSA-N
MW240.26 g/mol
LogP-0.36
Rot. Bonds5

About methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate

methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate (PubChem CID 139662879) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate
PubChem CID139662879
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Namemethyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)Nc1nccn1C
InChIInChI=1S/C10H16N4O3/c1-14-6-5-12-10(14)13-8(15)4-3-7(11)9(16)17-2/h5-7H,3-4,11H2,1-2H3,(H,12,13,15)/t7-/m0/s1
InChIKeyNFPVWLUTDNHDPE-ZETCQYMHSA-N
XLogP-0.36
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate (CID 139662879) is methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate is COC(=O)[C@@H](N)CCC(=O)Nc1nccn1C.
What is the InChIKey of methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate?
The InChIKey is NFPVWLUTDNHDPE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-14-6-5-12-10(14)13-8(15)4-3-7(11)9(16)17-2/h5-7H,3-4,11H2,1-2H3,(H,12,13,15)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate?
methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate has a molecular weight of 240.26 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 139662879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).