tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate

C18H33ClN2O4 — CID 175548223

IUPACtert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CCl)C(=O)NC(C(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C18H33ClN2O4/c1-8-11(3)14(20-13(22)10-19)16(23)21-15(12(4)9-2)17(24)25-18(5,6)7/h11-12,14-15H,8-10H2,1-7H3,(H,20,22)(H,21,23)
InChIKeyCCOGYQRYKUMLOC-UHFFFAOYSA-N
MW376.93 g/mol
LogP2.63
Rot. Bonds9

About tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate

tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate (PubChem CID 175548223) has the molecular formula C18H33ClN2O4 and a molecular weight of 376.93 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate
PubChem CID175548223
Molecular FormulaC18H33ClN2O4
Molecular Weight376.93 g/mol
Exact Mass376.21
IUPAC Nametert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CCl)C(=O)NC(C(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C18H33ClN2O4/c1-8-11(3)14(20-13(22)10-19)16(23)21-15(12(4)9-2)17(24)25-18(5,6)7/h11-12,14-15H,8-10H2,1-7H3,(H,20,22)(H,21,23)
InChIKeyCCOGYQRYKUMLOC-UHFFFAOYSA-N
XLogP2.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoate
CID 103940412
tert-butyl (2S,3S)-3-methyl-2-[(2-propan-2-yloxyacetyl)amino]pentanoate
CID 103852212
tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate
CID 103852220
(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
CID 86308194
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 174668046
tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99676610
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate?
The IUPAC name of tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate (CID 175548223) is tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate?
The canonical SMILES for tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CCl)C(=O)NC(C(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate?
The InChIKey is CCOGYQRYKUMLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClN2O4/c1-8-11(3)14(20-13(22)10-19)16(23)21-15(12(4)9-2)17(24)25-18(5,6)7/h11-12,14-15H,8-10H2,1-7H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate?
tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate has a molecular weight of 376.93 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 175548223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).