butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C15H29NO5 — CID 139916788

IUPACbutyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCCCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-7-9-10-20-13(17)12(8-2)16(11-19-6)14(18)21-15(3,4)5/h12H,7-11H2,1-6H3/t12-/m0/s1
InChIKeyXGEBIPNTDHWNAF-LBPRGKRZSA-N
MW303.40 g/mol
LogP2.95
Rot. Bonds8

About butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 139916788) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID139916788
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Namebutyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCCCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-7-9-10-20-13(17)12(8-2)16(11-19-6)14(18)21-15(3,4)5/h12H,7-11H2,1-6H3/t12-/m0/s1
InChIKeyXGEBIPNTDHWNAF-LBPRGKRZSA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139916693
2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 139916789
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139916687
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate
CID 139983451
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate
CID 89359571
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916700
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738
tert-butyl N-amino-N-nonan-3-ylcarbamate
CID 175727450
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
ethyl (2S)-4-[ethoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-2-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 25199035

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 139916788) is butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCCCOC(=O)[C@H](CC)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is XGEBIPNTDHWNAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29NO5/c1-7-9-10-20-13(17)12(8-2)16(11-19-6)14(18)21-15(3,4)5/h12H,7-11H2,1-6H3/t12-/m0/s1.
What are the key properties of butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 303.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 139916788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).