methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate

C14H26N2O5 — CID 170956290

IUPACmethyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate
SMILESCOC(=O)C(CCC(=O)NCCCCC(C)CO)NC=O
InChIInChI=1S/C14H26N2O5/c1-11(9-17)5-3-4-8-15-13(19)7-6-12(16-10-18)14(20)21-2/h10-12,17H,3-9H2,1-2H3,(H,15,19)(H,16,18)
InChIKeySWECWCKOZRXPQO-UHFFFAOYSA-N
MW302.37 g/mol
LogP-0.03
Rot. Bonds12

About methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate

methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate (PubChem CID 170956290) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate
PubChem CID170956290
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Namemethyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate
SMILESCOC(=O)C(CCC(=O)NCCCCC(C)CO)NC=O
InChIInChI=1S/C14H26N2O5/c1-11(9-17)5-3-4-8-15-13(19)7-6-12(16-10-18)14(20)21-2/h10-12,17H,3-9H2,1-2H3,(H,15,19)(H,16,18)
InChIKeySWECWCKOZRXPQO-UHFFFAOYSA-N
XLogP-0.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-formamido-3-hydroxypropanoate
CID 20784540
2-[(5-hydroxy-4-methylpentyl)amino]-N-(3-methoxypropyl)acetamide
CID 114151909
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate
CID 58895159
methyl 3-[(5-hydroxy-4-methylpentyl)amino]-2-methylpropanoate
CID 106160216
3-amino-N-(5-hydroxy-4-methylpentyl)butanamide
CID 106161336
N-(5-hydroxy-4-methylpentyl)pent-4-ynamide
CID 106155721
N-(5-hydroxy-4-methylpentyl)-3-pyrrolidin-1-ylpropanamide
CID 113340869
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138
methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate
CID 131859283
4-amino-N-(5-amino-6-oxohexyl)-5-oxopentanamide
CID 138742930
N-hexyl-N'-(7-methyldecyl)pentanediamide
CID 167061111

Frequently Asked Questions

What is the IUPAC name of methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate?
The IUPAC name of methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate (CID 170956290) is methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate?
The canonical SMILES for methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate is COC(=O)C(CCC(=O)NCCCCC(C)CO)NC=O.
What is the InChIKey of methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate?
The InChIKey is SWECWCKOZRXPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-11(9-17)5-3-4-8-15-13(19)7-6-12(16-10-18)14(20)21-2/h10-12,17H,3-9H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate?
methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate has a molecular weight of 302.37 g/mol, XLogP of -0.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formamido-5-[(6-hydroxy-5-methylhexyl)amino]-5-oxopentanoate is sourced from PubChem (CID 170956290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).