methyl (2R)-2-(butoxycarbonylamino)butanoate

C10H19NO4 — CID 137445344

IUPACmethyl (2R)-2-(butoxycarbonylamino)butanoate
SMILESCCCCOC(=O)N[C@H](CC)C(=O)OC
InChIInChI=1S/C10H19NO4/c1-4-6-7-15-10(13)11-8(5-2)9(12)14-3/h8H,4-7H2,1-3H3,(H,11,13)/t8-/m1/s1
InChIKeyTXXYFAVPJNSQPV-MRVPVSSYSA-N
MW217.26 g/mol
LogP1.46
Rot. Bonds6

About methyl (2R)-2-(butoxycarbonylamino)butanoate

methyl (2R)-2-(butoxycarbonylamino)butanoate (PubChem CID 137445344) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is methyl (2R)-2-(butoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(butoxycarbonylamino)butanoate
PubChem CID137445344
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namemethyl (2R)-2-(butoxycarbonylamino)butanoate
SMILESCCCCOC(=O)N[C@H](CC)C(=O)OC
InChIInChI=1S/C10H19NO4/c1-4-6-7-15-10(13)11-8(5-2)9(12)14-3/h8H,4-7H2,1-3H3,(H,11,13)/t8-/m1/s1
InChIKeyTXXYFAVPJNSQPV-MRVPVSSYSA-N
XLogP1.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
butyl N-(1-aminoethyl)carbamate
CID 87930052
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
2-(butoxycarbonylamino)octanoic acid
CID 87548518
methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
CID 87954026
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
methyl (2S)-2-acetamidobutanoate
CID 11084154
butyl N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]carbamate
CID 88937334
butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837426
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(butoxycarbonylamino)butanoate?
The IUPAC name of methyl (2R)-2-(butoxycarbonylamino)butanoate (CID 137445344) is methyl (2R)-2-(butoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2R)-2-(butoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2R)-2-(butoxycarbonylamino)butanoate is CCCCOC(=O)N[C@H](CC)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(butoxycarbonylamino)butanoate?
The InChIKey is TXXYFAVPJNSQPV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-4-6-7-15-10(13)11-8(5-2)9(12)14-3/h8H,4-7H2,1-3H3,(H,11,13)/t8-/m1/s1.
What are the key properties of methyl (2R)-2-(butoxycarbonylamino)butanoate?
methyl (2R)-2-(butoxycarbonylamino)butanoate has a molecular weight of 217.26 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(butoxycarbonylamino)butanoate is sourced from PubChem (CID 137445344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).