butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate

C15H29NO4 — CID 20837426

IUPACbutyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC(C)C
InChIInChI=1S/C15H29NO4/c1-6-7-8-19-14(17)13(9-11(2)3)16-15(18)20-10-12(4)5/h11-13H,6-10H2,1-5H3,(H,16,18)/t13-/m0/s1
InChIKeyRPOCLESDXLECOU-ZDUSSCGKSA-N
MW287.40 g/mol
LogP3.13
Rot. Bonds9

About butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate

butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate (PubChem CID 20837426) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebutyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
PubChem CID20837426
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namebutyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC(C)C
InChIInChI=1S/C15H29NO4/c1-6-7-8-19-14(17)13(9-11(2)3)16-15(18)20-10-12(4)5/h11-13H,6-10H2,1-5H3,(H,16,18)/t13-/m0/s1
InChIKeyRPOCLESDXLECOU-ZDUSSCGKSA-N
XLogP3.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
propyl 2-(2-methylpropoxycarbonylamino)hexanoate
CID 91729852
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate
CID 91698972
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423220
butyl N-(2-methylpropoxycarbothioyl)carbamate
CID 22234880
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate?
The IUPAC name of butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate (CID 20837426) is butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate.
What is the SMILES notation for butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate?
The canonical SMILES for butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate is CCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC(C)C.
What is the InChIKey of butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate?
The InChIKey is RPOCLESDXLECOU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29NO4/c1-6-7-8-19-14(17)13(9-11(2)3)16-15(18)20-10-12(4)5/h11-13H,6-10H2,1-5H3,(H,16,18)/t13-/m0/s1.
What are the key properties of butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate?
butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate has a molecular weight of 287.40 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate is sourced from PubChem (CID 20837426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).