methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate

C15H30N2O4 — CID 16682459

IUPACmethyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate
SMILESCCCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC
InChIInChI=1S/C15H30N2O4/c1-5-7-10-21-11-8-9-16-15(19)17-13(12(3)6-2)14(18)20-4/h12-13H,5-11H2,1-4H3,(H2,16,17,19)/t12?,13-/m0/s1
InChIKeyXAHJMFMRXKERND-ABLWVSNPSA-N
MW302.42 g/mol
LogP2.08
Rot. Bonds11

About methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate

methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate (PubChem CID 16682459) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate
PubChem CID16682459
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Namemethyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate
SMILESCCCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC
InChIInChI=1S/C15H30N2O4/c1-5-7-10-21-11-8-9-16-15(19)17-13(12(3)6-2)14(18)20-4/h12-13H,5-11H2,1-4H3,(H2,16,17,19)/t12?,13-/m0/s1
InChIKeyXAHJMFMRXKERND-ABLWVSNPSA-N
XLogP2.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-ethoxypropylcarbamoylamino)-3-methylpentanoate
CID 3755808
methyl 3-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoate
CID 3409268
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid
CID 113481173
methyl (2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
CID 97038427
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538
(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
3-butoxypropylurea
CID 115575573
(2S)-N-(3-butoxypropyl)-2-chloropropanamide
CID 92660561
methyl (2R)-2-(2-butoxyethoxy)propanoate
CID 103337806
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate (CID 16682459) is methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate is CCCCOCCCNC(=O)N[C@H](C(=O)OC)C(C)CC.
What is the InChIKey of methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate?
The InChIKey is XAHJMFMRXKERND-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-5-7-10-21-11-8-9-16-15(19)17-13(12(3)6-2)14(18)20-4/h12-13H,5-11H2,1-4H3,(H2,16,17,19)/t12?,13-/m0/s1.
What are the key properties of methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate?
methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate has a molecular weight of 302.42 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoate is sourced from PubChem (CID 16682459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).