prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate

C19H25N3O4 — CID 67800181

IUPACprop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate
SMILESC=C(C)OC(=O)NC(=O)[C@@H](NC(C)COc1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C19H25N3O4/c1-12(2)17(18(23)22-19(24)26-13(3)4)21-14(5)11-25-16-8-6-15(10-20)7-9-16/h6-9,12,14,17,21H,3,11H2,1-2,4-5H3,(H,22,23,24)/t14?,17-/m0/s1
InChIKeyDNZQLPUDQFSGGF-JRZJBTRGSA-N
MW359.43 g/mol
LogP2.73
Rot. Bonds8

About prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate

prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate (PubChem CID 67800181) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate
PubChem CID67800181
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameprop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate
SMILESC=C(C)OC(=O)NC(=O)[C@@H](NC(C)COc1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C19H25N3O4/c1-12(2)17(18(23)22-19(24)26-13(3)4)21-14(5)11-25-16-8-6-15(10-20)7-9-16/h6-9,12,14,17,21H,3,11H2,1-2,4-5H3,(H,22,23,24)/t14?,17-/m0/s1
InChIKeyDNZQLPUDQFSGGF-JRZJBTRGSA-N
XLogP2.73
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67687484
2-amino-N-[1-(4-cyanophenoxy)propan-2-yl]-3,3-dimethylbutanamide
CID 18972800
3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid
CID 103242905
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619
(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136472
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
CID 65012167
2-(4-cyanophenoxy)-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217343
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate (CID 67800181) is prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate is C=C(C)OC(=O)NC(=O)[C@@H](NC(C)COc1ccc(C#N)cc1)C(C)C.
What is the InChIKey of prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate?
The InChIKey is DNZQLPUDQFSGGF-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12(2)17(18(23)22-19(24)26-13(3)4)21-14(5)11-25-16-8-6-15(10-20)7-9-16/h6-9,12,14,17,21H,3,11H2,1-2,4-5H3,(H,22,23,24)/t14?,17-/m0/s1.
What are the key properties of prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate?
prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate has a molecular weight of 359.43 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(2S)-2-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methylbutanoyl]carbamate is sourced from PubChem (CID 67800181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).