(2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid

C9H15N5O3 — CID 18659802

IUPAC(2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCn1cnnn1)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-6(2)8(9(16)17)11-7(15)3-4-14-5-10-12-13-14/h5-6,8H,3-4H2,1-2H3,(H,11,15)(H,16,17)/t8-/m0/s1
InChIKeyMCSFPKRAAMXDDL-QMMMGPOBSA-N
MW241.25 g/mol
LogP-0.71
Rot. Bonds6

About (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid

(2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid (PubChem CID 18659802) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid
PubChem CID18659802
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name(2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCn1cnnn1)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-6(2)8(9(16)17)11-7(15)3-4-14-5-10-12-13-14/h5-6,8H,3-4H2,1-2H3,(H,11,15)(H,16,17)/t8-/m0/s1
InChIKeyMCSFPKRAAMXDDL-QMMMGPOBSA-N
XLogP-0.71
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid (CID 18659802) is (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid is CC(C)[C@H](NC(=O)CCn1cnnn1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is MCSFPKRAAMXDDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-6(2)8(9(16)17)11-7(15)3-4-14-5-10-12-13-14/h5-6,8H,3-4H2,1-2H3,(H,11,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid?
(2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-(tetrazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 18659802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).