(2S)-3-methyl-2-(pentylamino)butanoic acid

C10H21NO2 — CID 57300870

IUPAC(2S)-3-methyl-2-(pentylamino)butanoic acid
SMILESCCCCCN[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-11-9(8(2)3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyAUCSKZQUSVZKPP-VIFPVBQESA-N
MW187.28 g/mol
LogP1.88
Rot. Bonds7

About (2S)-3-methyl-2-(pentylamino)butanoic acid

(2S)-3-methyl-2-(pentylamino)butanoic acid (PubChem CID 57300870) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-(pentylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(pentylamino)butanoic acid
PubChem CID57300870
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name(2S)-3-methyl-2-(pentylamino)butanoic acid
SMILESCCCCCN[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-11-9(8(2)3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyAUCSKZQUSVZKPP-VIFPVBQESA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(pentylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(pentylamino)butanoic acid (CID 57300870) is (2S)-3-methyl-2-(pentylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(pentylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(pentylamino)butanoic acid is CCCCCN[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(pentylamino)butanoic acid?
The InChIKey is AUCSKZQUSVZKPP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-5-6-7-11-9(8(2)3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(pentylamino)butanoic acid?
(2S)-3-methyl-2-(pentylamino)butanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(pentylamino)butanoic acid is sourced from PubChem (CID 57300870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).