1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea

C14H29N3O2 — CID 67292689

IUPAC1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea
SMILESCCC(C)[C@H](N)CNC(=O)NCCC1CCOCC1
InChIInChI=1S/C14H29N3O2/c1-3-11(2)13(15)10-17-14(18)16-7-4-12-5-8-19-9-6-12/h11-13H,3-10,15H2,1-2H3,(H2,16,17,18)/t11?,13-/m1/s1
InChIKeyCGEFPHWNVDCWHF-GLGOKHISSA-N
MW271.40 g/mol
LogP1.48
Rot. Bonds7

About 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea

1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea (PubChem CID 67292689) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea
PubChem CID67292689
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea
SMILESCCC(C)[C@H](N)CNC(=O)NCCC1CCOCC1
InChIInChI=1S/C14H29N3O2/c1-3-11(2)13(15)10-17-14(18)16-7-4-12-5-8-19-9-6-12/h11-13H,3-10,15H2,1-2H3,(H2,16,17,18)/t11?,13-/m1/s1
InChIKeyCGEFPHWNVDCWHF-GLGOKHISSA-N
XLogP1.48
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea (CID 67292689) is 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea is CCC(C)[C@H](N)CNC(=O)NCCC1CCOCC1.
What is the InChIKey of 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea?
The InChIKey is CGEFPHWNVDCWHF-GLGOKHISSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-3-11(2)13(15)10-17-14(18)16-7-4-12-5-8-19-9-6-12/h11-13H,3-10,15H2,1-2H3,(H2,16,17,18)/t11?,13-/m1/s1.
What are the key properties of 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea?
1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea has a molecular weight of 271.40 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methylpentyl]-3-[2-(oxan-4-yl)ethyl]urea is sourced from PubChem (CID 67292689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).