(2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid

C9H14N4O4 — CID 55103718

IUPAC(2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1nonc1N)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-3-4(2)5(9(15)16)11-8(14)6-7(10)13-17-12-6/h4-5H,3H2,1-2H3,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1
InChIKeyUCAOTCVVAWEVBI-WHFBIAKZSA-N
MW242.24 g/mol
LogP-0.12
Rot. Bonds5

About (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 55103718) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid
PubChem CID55103718
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name(2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1nonc1N)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-3-4(2)5(9(15)16)11-8(14)6-7(10)13-17-12-6/h4-5H,3H2,1-2H3,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1
InChIKeyUCAOTCVVAWEVBI-WHFBIAKZSA-N
XLogP-0.12
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid (CID 55103718) is (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1nonc1N)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is UCAOTCVVAWEVBI-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3-4(2)5(9(15)16)11-8(14)6-7(10)13-17-12-6/h4-5H,3H2,1-2H3,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 242.24 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 55103718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).