(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid

C11H20N2O5 — CID 88681060

IUPAC(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid
SMILESCC(C)OC(=O)CCCNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C11H20N2O5/c1-7(2)18-10(16)4-3-5-13-11(17)8(12)6-9(14)15/h7-8H,3-6,12H2,1-2H3,(H,13,17)(H,14,15)/t8-/m0/s1
InChIKeyOTKBNUZPCKFPRY-QMMMGPOBSA-N
MW260.29 g/mol
LogP-0.36
Rot. Bonds8

About (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid

(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid (PubChem CID 88681060) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid
PubChem CID88681060
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid
SMILESCC(C)OC(=O)CCCNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C11H20N2O5/c1-7(2)18-10(16)4-3-5-13-11(17)8(12)6-9(14)15/h7-8H,3-6,12H2,1-2H3,(H,13,17)(H,14,15)/t8-/m0/s1
InChIKeyOTKBNUZPCKFPRY-QMMMGPOBSA-N
XLogP-0.36
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid
CID 106310522
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
4-(2,3-diaminopropanoylamino)butanoic acid
CID 123677811
methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
CID 81089164
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid (CID 88681060) is (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid is CC(C)OC(=O)CCCNC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid?
The InChIKey is OTKBNUZPCKFPRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-7(2)18-10(16)4-3-5-13-11(17)8(12)6-9(14)15/h7-8H,3-6,12H2,1-2H3,(H,13,17)(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid is sourced from PubChem (CID 88681060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).