propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate

C14H27NO4 — CID 25122120

IUPACpropyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
SMILESCCCOC(=O)CC(CNC(=O)OCC)CC(C)C
InChIInChI=1S/C14H27NO4/c1-5-7-19-13(16)9-12(8-11(3)4)10-15-14(17)18-6-2/h11-12H,5-10H2,1-4H3,(H,15,17)
InChIKeyWRMDQTJBXWZADK-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.74
Rot. Bonds9

About propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate

propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate (PubChem CID 25122120) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate.

Molecular Properties

Compound Namepropyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
PubChem CID25122120
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Namepropyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
SMILESCCCOC(=O)CC(CNC(=O)OCC)CC(C)C
InChIInChI=1S/C14H27NO4/c1-5-7-19-13(16)9-12(8-11(3)4)10-15-14(17)18-6-2/h11-12H,5-10H2,1-4H3,(H,15,17)
InChIKeyWRMDQTJBXWZADK-UHFFFAOYSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[(methoxycarbonylamino)methyl]-5-methylhexanoate
CID 25122113
[(2S)-2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744270
[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744271
propyl N-(2-methylpropyl)carbamate
CID 91192078
ethyl N-(2-amino-4-methylpentyl)carbamate
CID 107158934
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
propyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422792
ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
CID 156715100
ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate
CID 104701711
4-(ethoxycarbonylamino)-3-methylbutanoic acid
CID 81065891
ethyl 2-(propoxycarbonylamino)acetate
CID 6422290
ethyl N-(2-hydroxy-3-methylbutyl)carbamate
CID 112702713

Frequently Asked Questions

What is the IUPAC name of propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate?
The IUPAC name of propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate (CID 25122120) is propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate.
What is the SMILES notation for propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate?
The canonical SMILES for propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate is CCCOC(=O)CC(CNC(=O)OCC)CC(C)C.
What is the InChIKey of propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate?
The InChIKey is WRMDQTJBXWZADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-5-7-19-13(16)9-12(8-11(3)4)10-15-14(17)18-6-2/h11-12H,5-10H2,1-4H3,(H,15,17).
What are the key properties of propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate?
propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate has a molecular weight of 273.37 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate is sourced from PubChem (CID 25122120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).