(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid

C9H17NO4 — CID 87886758

IUPAC(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
SMILESCCCCN[C@@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C9H17NO4/c1-3-4-5-10-7(6-8(11)12)9(13)14-2/h7,10H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyFFXDSWZEYSOFQM-ZETCQYMHSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds7

About (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid

(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid (PubChem CID 87886758) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
PubChem CID87886758
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
SMILESCCCCN[C@@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C9H17NO4/c1-3-4-5-10-7(6-8(11)12)9(13)14-2/h7,10H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyFFXDSWZEYSOFQM-ZETCQYMHSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168
dimethyl 2-(butylamino)butanedioate
CID 19380122
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
3-[(1-methoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 115352380
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-(pentylamino)pent-4-enoate
CID 135182519
3-(undecylamino)butanoic acid
CID 57087674

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid (CID 87886758) is (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid is CCCCN[C@@H](CC(=O)O)C(=O)OC.
What is the InChIKey of (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid?
The InChIKey is FFXDSWZEYSOFQM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-4-5-10-7(6-8(11)12)9(13)14-2/h7,10H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid?
(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 87886758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).