(2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid

C12H19N3O2 — CID 172529832

IUPAC(2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid
SMILESCn1nc(C[C@H](N)C(=O)O)c2c1CCCCC2
InChIInChI=1S/C12H19N3O2/c1-15-11-6-4-2-3-5-8(11)10(14-15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyVQVRKYHRBBYZME-VIFPVBQESA-N
MW237.30 g/mol
LogP0.64
Rot. Bonds3

About (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid

(2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid (PubChem CID 172529832) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid
PubChem CID172529832
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid
SMILESCn1nc(C[C@H](N)C(=O)O)c2c1CCCCC2
InChIInChI=1S/C12H19N3O2/c1-15-11-6-4-2-3-5-8(11)10(14-15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyVQVRKYHRBBYZME-VIFPVBQESA-N
XLogP0.64
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid (CID 172529832) is (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid is Cn1nc(C[C@H](N)C(=O)O)c2c1CCCCC2.
What is the InChIKey of (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid?
The InChIKey is VQVRKYHRBBYZME-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O2/c1-15-11-6-4-2-3-5-8(11)10(14-15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid?
(2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)propanoic acid is sourced from PubChem (CID 172529832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).