tert-butyl (3R)-3-(butanoylamino)butanoate

C12H23NO3 — CID 149206745

IUPACtert-butyl (3R)-3-(butanoylamino)butanoate
SMILESCCCC(=O)N[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-7-10(14)13-9(2)8-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,14)/t9-/m1/s1
InChIKeyXFTNKHLKSJYEOX-SECBINFHSA-N
MW229.32 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl (3R)-3-(butanoylamino)butanoate

tert-butyl (3R)-3-(butanoylamino)butanoate (PubChem CID 149206745) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-(butanoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(butanoylamino)butanoate
PubChem CID149206745
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl (3R)-3-(butanoylamino)butanoate
SMILESCCCC(=O)N[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-7-10(14)13-9(2)8-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,14)/t9-/m1/s1
InChIKeyXFTNKHLKSJYEOX-SECBINFHSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338
tert-butyl 3-(pentan-2-ylamino)propanoate
CID 46318488
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]acetic acid
CID 87341796
N-hexan-2-ylbutanamide
CID 64592038
tert-butyl (3R)-3-methylpentanoate
CID 158245009
N-(4,4,4-trifluorobutan-2-yl)butanamide
CID 104854905
tert-butyl N-[4-(hexan-2-ylamino)-4-oxobutyl]carbamate
CID 62198577
tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate
CID 154512213
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(butanoylamino)butanoate?
The IUPAC name of tert-butyl (3R)-3-(butanoylamino)butanoate (CID 149206745) is tert-butyl (3R)-3-(butanoylamino)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-(butanoylamino)butanoate?
The canonical SMILES for tert-butyl (3R)-3-(butanoylamino)butanoate is CCCC(=O)N[C@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-(butanoylamino)butanoate?
The InChIKey is XFTNKHLKSJYEOX-SECBINFHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-7-10(14)13-9(2)8-11(15)16-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,14)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(butanoylamino)butanoate?
tert-butyl (3R)-3-(butanoylamino)butanoate has a molecular weight of 229.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(butanoylamino)butanoate is sourced from PubChem (CID 149206745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).