1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea

C14H28N2O2 — CID 173353066

IUPAC1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea
SMILESCCC(CC)N(CC)C(=O)N[C@H](C=O)CC(C)C
InChIInChI=1S/C14H28N2O2/c1-6-13(7-2)16(8-3)14(18)15-12(10-17)9-11(4)5/h10-13H,6-9H2,1-5H3,(H,15,18)/t12-/m0/s1
InChIKeyZNTZGBMXNZFBGY-LBPRGKRZSA-N
MW256.39 g/mol
LogP2.82
Rot. Bonds8

About 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea

1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea (PubChem CID 173353066) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea.

Molecular Properties

Compound Name1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea
PubChem CID173353066
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea
SMILESCCC(CC)N(CC)C(=O)N[C@H](C=O)CC(C)C
InChIInChI=1S/C14H28N2O2/c1-6-13(7-2)16(8-3)14(18)15-12(10-17)9-11(4)5/h10-13H,6-9H2,1-5H3,(H,15,18)/t12-/m0/s1
InChIKeyZNTZGBMXNZFBGY-LBPRGKRZSA-N
XLogP2.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea?
The IUPAC name of 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea (CID 173353066) is 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea.
What is the SMILES notation for 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea?
The canonical SMILES for 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea is CCC(CC)N(CC)C(=O)N[C@H](C=O)CC(C)C.
What is the InChIKey of 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea?
The InChIKey is ZNTZGBMXNZFBGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-6-13(7-2)16(8-3)14(18)15-12(10-17)9-11(4)5/h10-13H,6-9H2,1-5H3,(H,15,18)/t12-/m0/s1.
What are the key properties of 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea?
1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea has a molecular weight of 256.39 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2S)-4-methyl-1-oxopentan-2-yl]-1-pentan-3-ylurea is sourced from PubChem (CID 173353066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).