methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate

C9H17NO5 — CID 87374830

IUPACmethyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
SMILESCCCCOC(=O)NC(CO)C(=O)OC
InChIInChI=1S/C9H17NO5/c1-3-4-5-15-9(13)10-7(6-11)8(12)14-2/h7,11H,3-6H2,1-2H3,(H,10,13)
InChIKeyNERVDFPZGHQTDR-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.05
Rot. Bonds6

About methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate

methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate (PubChem CID 87374830) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
PubChem CID87374830
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Namemethyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
SMILESCCCCOC(=O)NC(CO)C(=O)OC
InChIInChI=1S/C9H17NO5/c1-3-4-5-15-9(13)10-7(6-11)8(12)14-2/h7,11H,3-6H2,1-2H3,(H,10,13)
InChIKeyNERVDFPZGHQTDR-UHFFFAOYSA-N
XLogP0.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
butyl N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]carbamate
CID 88937334
hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate
CID 54498466
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
(2R)-3-hydroxy-2-(propoxycarbonylamino)propanoic acid
CID 88909691
methyl 3-hydroxy-2-(2-methylpropoxycarbonylamino)propanoate
CID 43407128
butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
CID 174370782
butyl N-(1-aminoethyl)carbamate
CID 87930052
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate (CID 87374830) is methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate is CCCCOC(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate?
The InChIKey is NERVDFPZGHQTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-3-4-5-15-9(13)10-7(6-11)8(12)14-2/h7,11H,3-6H2,1-2H3,(H,10,13).
What are the key properties of methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate?
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate has a molecular weight of 219.24 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate is sourced from PubChem (CID 87374830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).