tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate

C17H26N2O4 — CID 89175665

IUPACtert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)C(N)CCCCNC(=O)Oc1ccccc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-15(20)14(18)11-7-8-12-19-16(21)22-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12,18H2,1-3H3,(H,19,21)
InChIKeyBPUPRJDAAKGGMH-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.61
Rot. Bonds7

About tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate

tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate (PubChem CID 89175665) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate
PubChem CID89175665
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)C(N)CCCCNC(=O)Oc1ccccc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-15(20)14(18)11-7-8-12-19-16(21)22-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12,18H2,1-3H3,(H,19,21)
InChIKeyBPUPRJDAAKGGMH-UHFFFAOYSA-N
XLogP2.61
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.61
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 N-(phenoxycarbonyl)-L-valinate
CID 60952
2-[(phenoxycarbonyl)amino]butyl N-methylcarbamate
CID 9551472
Carbamic acid, hexyl-, phenyl ester
CID 158902
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,2R)-4-oxo-2-(phenoxycarbonylamino)cyclopentyl]sulfanylpropanoate
CID 69502559
phenyl N-[(3S)-5-oxo-4,4-dipropyloxolan-3-yl]carbamate
CID 44327908
phenyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 44369531
phenyl N-(5-amino-6-oxo-6-pyrrolidin-1-ylhexyl)carbamate
CID 145949200
N-t-Butyloxycarbonyl-glutamic acid alpha phenyl ester
CID 6453829
N-Phenoxycarbonyl-L-valine
CID 9816135
(S)-2-Tert-butoxycarbonylamino-3-(4-methoxy-phenyl)-propionic acid methyl ester
CID 11220582
Phenyl N-n-pentylcarbamate
CID 21949263
N-boc-alanine phenylester
CID 54103622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate (CID 89175665) is tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)C(N)CCCCNC(=O)Oc1ccccc1.
What is the InChIKey of tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate?
The InChIKey is BPUPRJDAAKGGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-15(20)14(18)11-7-8-12-19-16(21)22-13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12,18H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate?
tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate has a molecular weight of 322.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate is sourced from PubChem (CID 89175665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).