(2S)-4-amino-2-(butoxycarbonylamino)butanoic acid

C9H18N2O4 — CID 118446469

IUPAC(2S)-4-amino-2-(butoxycarbonylamino)butanoic acid
SMILESCCCCOC(=O)N[C@@H](CCN)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-2-3-6-15-9(14)11-7(4-5-10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyMZRSPZLUDSMVEO-ZETCQYMHSA-N
MW218.25 g/mol
LogP0.31
Rot. Bonds7

About (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid

(2S)-4-amino-2-(butoxycarbonylamino)butanoic acid (PubChem CID 118446469) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(butoxycarbonylamino)butanoic acid
PubChem CID118446469
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-4-amino-2-(butoxycarbonylamino)butanoic acid
SMILESCCCCOC(=O)N[C@@H](CCN)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-2-3-6-15-9(14)11-7(4-5-10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyMZRSPZLUDSMVEO-ZETCQYMHSA-N
XLogP0.31
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-4-amino-2-(butoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid (CID 118446469) is (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid is CCCCOC(=O)N[C@@H](CCN)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid?
The InChIKey is MZRSPZLUDSMVEO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-2-3-6-15-9(14)11-7(4-5-10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid?
(2S)-4-amino-2-(butoxycarbonylamino)butanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(butoxycarbonylamino)butanoic acid is sourced from PubChem (CID 118446469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).