2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid

C9H17NO6S — CID 21395635

IUPAC2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid
SMILESCCCC(=O)N(CC)C(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-3-5-8(11)10(4-2)7(9(12)13)6-17(14,15)16/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyYAPNMAOVKAEFFM-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.02
Rot. Bonds7

About 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid

2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid (PubChem CID 21395635) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid
PubChem CID21395635
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid
SMILESCCCC(=O)N(CC)C(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-3-5-8(11)10(4-2)7(9(12)13)6-17(14,15)16/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyYAPNMAOVKAEFFM-UHFFFAOYSA-N
XLogP-0.02
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[butanoyl(ethyl)amino]propanedioate
CID 175292831
2-(diethylamino)heptanoic acid
CID 43803668
(2R)-2-[hexanoyl-(2-phenylbenzoyl)amino]-3-sulfopropanoic acid
CID 149150770
N-ethyl-N-(1-hydroxyethyl)hexanamide
CID 174417992
5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid
CID 138683542
N-ethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-3-phenylpropanamide
CID 96531863
2-[formyl(propan-2-yl)amino]heptanoic acid
CID 63687564
3-amino-N-ethyl-N-(1-ethylsulfonylpropan-2-yl)propanamide;hydrochloride
CID 119325085
2-ethylpropane-1,3-disulfonic acid
CID 58983775
2-[2-carboxypropyl(pentanoyl)amino]butanoic acid
CID 82323586
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
CID 100970199
N-(3-bromopropyl)-N-propan-2-ylbutanamide
CID 80662184

Frequently Asked Questions

What is the IUPAC name of 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid (CID 21395635) is 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid is CCCC(=O)N(CC)C(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid?
The InChIKey is YAPNMAOVKAEFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-3-5-8(11)10(4-2)7(9(12)13)6-17(14,15)16/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15,16).
What are the key properties of 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid?
2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid has a molecular weight of 267.30 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butanoyl(ethyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 21395635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).