1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea

C19H41N3O2 — CID 167356495

IUPAC1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea
SMILESCCCCCCCCCCCCCNC(=O)N[C@@H](CN)COCC
InChIInChI=1S/C19H41N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-21-19(23)22-18(16-20)17-24-4-2/h18H,3-17,20H2,1-2H3,(H2,21,22,23)/t18-/m0/s1
InChIKeyLMRGBCQZIUGXHP-SFHVURJKSA-N
MW343.56 g/mol
LogP3.96
Rot. Bonds17

About 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea

1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea (PubChem CID 167356495) has the molecular formula C19H41N3O2 and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea.

Molecular Properties

Compound Name1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea
PubChem CID167356495
Molecular FormulaC19H41N3O2
Molecular Weight343.56 g/mol
Exact Mass343.32
IUPAC Name1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea
SMILESCCCCCCCCCCCCCNC(=O)N[C@@H](CN)COCC
InChIInChI=1S/C19H41N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-21-19(23)22-18(16-20)17-24-4-2/h18H,3-17,20H2,1-2H3,(H2,21,22,23)/t18-/m0/s1
InChIKeyLMRGBCQZIUGXHP-SFHVURJKSA-N
XLogP3.96
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptan-4-yl-3-pentylurea
CID 123857321
1-hexyl-3-propan-2-ylurea
CID 23264656
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
methyl 2-(octylcarbamoylamino)pentanoate
CID 88893462
1-dodecyl-3-[1-(2-methoxyethoxy)propan-2-yl]urea
CID 130424651
1-butyl-3-octylurea
CID 17269600
1-(1-hydroxypropan-2-yl)-3-octadecylurea
CID 130441437
1-(2-aminoethyl)-3-pentylurea
CID 87091814
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
CID 90441493
[(2R)-3-carboxy-2-(heptylcarbamoylamino)propyl]-trimethylazanium
CID 10924625

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea?
The IUPAC name of 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea (CID 167356495) is 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea.
What is the SMILES notation for 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea?
The canonical SMILES for 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea is CCCCCCCCCCCCCNC(=O)N[C@@H](CN)COCC.
What is the InChIKey of 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea?
The InChIKey is LMRGBCQZIUGXHP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H41N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-21-19(23)22-18(16-20)17-24-4-2/h18H,3-17,20H2,1-2H3,(H2,21,22,23)/t18-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea?
1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea has a molecular weight of 343.56 g/mol, XLogP of 3.96, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-amino-3-ethoxypropan-2-yl]-3-tridecylurea is sourced from PubChem (CID 167356495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).