butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid

C10H21NO5 — CID 87380952

IUPACbutyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCOC(=O)[C@H](C)N
InChIInChI=1S/C7H15NO2.C3H6O3/c1-3-4-5-10-7(9)6(2)8;1-2(4)3(5)6/h6H,3-5,8H2,1-2H3;2,4H,1H3,(H,5,6)/t6-;/m0./s1
InChIKeyRUIWCODLGBPUCW-RGMNGODLSA-N
MW235.28 g/mol
LogP0.13
Rot. Bonds5

About butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid

butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid (PubChem CID 87380952) has the molecular formula C10H21NO5 and a molecular weight of 235.28 g/mol. Its IUPAC name is butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid.

Molecular Properties

Compound Namebutyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
PubChem CID87380952
Molecular FormulaC10H21NO5
Molecular Weight235.28 g/mol
Exact Mass235.14
IUPAC Namebutyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCOC(=O)[C@H](C)N
InChIInChI=1S/C7H15NO2.C3H6O3/c1-3-4-5-10-7(9)6(2)8;1-2(4)3(5)6/h6H,3-5,8H2,1-2H3;2,4H,1H3,(H,5,6)/t6-;/m0./s1
InChIKeyRUIWCODLGBPUCW-RGMNGODLSA-N
XLogP0.13
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
dodecyl (2S)-2-aminopropanoate;oxalic acid
CID 88810980
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
butanoic acid;butyl 2-hydroxypropanoate
CID 87633857
butyl acetate;butyl butanoate;2-hydroxypropanoic acid
CID 174908523
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
2-hydroxypropanoic acid;tetradecyl tetradecanoate
CID 159813702
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
butyl 2-(propan-2-ylamino)butanoate
CID 59000489

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid?
The IUPAC name of butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid (CID 87380952) is butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid.
What is the SMILES notation for butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid?
The canonical SMILES for butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCOC(=O)[C@H](C)N.
What is the InChIKey of butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid?
The InChIKey is RUIWCODLGBPUCW-RGMNGODLSA-N. The full InChI is InChI=1S/C7H15NO2.C3H6O3/c1-3-4-5-10-7(9)6(2)8;1-2(4)3(5)6/h6H,3-5,8H2,1-2H3;2,4H,1H3,(H,5,6)/t6-;/m0./s1.
What are the key properties of butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid?
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid is sourced from PubChem (CID 87380952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).