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

C13H27N3O2 — CID 67292227

IUPAC1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea
SMILESCCC(C)[C@H](N)CNC(=O)NCC1CCOCC1
InChIInChI=1S/C13H27N3O2/c1-3-10(2)12(14)9-16-13(17)15-8-11-4-6-18-7-5-11/h10-12H,3-9,14H2,1-2H3,(H2,15,16,17)/t10?,12-/m1/s1
InChIKeyTXJDBJQMSVLQSW-TVKKRMFBSA-N
MW257.38 g/mol
LogP1.09
Rot. Bonds6

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

1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea (PubChem CID 67292227) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea
PubChem CID67292227
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea
SMILESCCC(C)[C@H](N)CNC(=O)NCC1CCOCC1
InChIInChI=1S/C13H27N3O2/c1-3-10(2)12(14)9-16-13(17)15-8-11-4-6-18-7-5-11/h10-12H,3-9,14H2,1-2H3,(H2,15,16,17)/t10?,12-/m1/s1
InChIKeyTXJDBJQMSVLQSW-TVKKRMFBSA-N
XLogP1.09
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.09
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-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea (CID 67292227) is 1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea is CCC(C)[C@H](N)CNC(=O)NCC1CCOCC1.
What is the InChIKey of 1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea?
The InChIKey is TXJDBJQMSVLQSW-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-3-10(2)12(14)9-16-13(17)15-8-11-4-6-18-7-5-11/h10-12H,3-9,14H2,1-2H3,(H2,15,16,17)/t10?,12-/m1/s1.
What are the key properties of 1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea?
1-[(2S)-2-amino-3-methylpentyl]-3-(oxan-4-ylmethyl)urea has a molecular weight of 257.38 g/mol, XLogP of 1.09, 6 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-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 67292227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).