(2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

C16H24N2O4 — CID 7421921

IUPAC(2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCN[C@@H](CC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-12(2)22-10-6-9-17-14(16(20)21)11-15(19)18-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyNMLPGWPPEZDHSB-AWEZNQCLSA-N
MW308.38 g/mol
LogP1.87
Rot. Bonds10

About (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

(2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 7421921) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID7421921
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCN[C@@H](CC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-12(2)22-10-6-9-17-14(16(20)21)11-15(19)18-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyNMLPGWPPEZDHSB-AWEZNQCLSA-N
XLogP1.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.87
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-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (CID 7421921) is (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is CC(C)OCCCN[C@@H](CC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is NMLPGWPPEZDHSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-12(2)22-10-6-9-17-14(16(20)21)11-15(19)18-13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
(2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-anilino-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 7421921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).