1-[(2S)-2-hydroxybutyl]-3-methoxyurea

C6H14N2O3 — CID 131222711

IUPAC1-[(2S)-2-hydroxybutyl]-3-methoxyurea
SMILESCC[C@H](O)CNC(=O)NOC
InChIInChI=1S/C6H14N2O3/c1-3-5(9)4-7-6(10)8-11-2/h5,9H,3-4H2,1-2H3,(H2,7,8,10)/t5-/m0/s1
InChIKeyCBCSUOZCHSRTGD-YFKPBYRVSA-N
MW162.19 g/mol
LogP-0.38
Rot. Bonds4

About 1-[(2S)-2-hydroxybutyl]-3-methoxyurea

1-[(2S)-2-hydroxybutyl]-3-methoxyurea (PubChem CID 131222711) has the molecular formula C6H14N2O3 and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxybutyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxybutyl]-3-methoxyurea
PubChem CID131222711
Molecular FormulaC6H14N2O3
Molecular Weight162.19 g/mol
Exact Mass162.10
IUPAC Name1-[(2S)-2-hydroxybutyl]-3-methoxyurea
SMILESCC[C@H](O)CNC(=O)NOC
InChIInChI=1S/C6H14N2O3/c1-3-5(9)4-7-6(10)8-11-2/h5,9H,3-4H2,1-2H3,(H2,7,8,10)/t5-/m0/s1
InChIKeyCBCSUOZCHSRTGD-YFKPBYRVSA-N
XLogP-0.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-hydroxybutyl)oxamide
CID 175586464
3-[(2S)-2-hydroxybutyl]-1,1-dimethylurea
CID 131222710
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
(2S)-2-amino-N-(2-hydroxybutyl)propanamide
CID 104866791
2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate
CID 59791185
1-(3-amino-2-hydroxypropyl)-3-ethylurea
CID 131223085
(2S)-2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide
CID 134189475
(2R)-2-amino-N-(2-hydroxybutyl)-4-methylpentanamide
CID 104904032
bis(2-(2-hydroxybutoxycarbonyloxy)ethyl methyl carbonate);bis(yttrium)
CID 158570455
N-(2-hydroxybutyl)-3-iodoprop-2-ynamide
CID 139991382
1,3-bis(2-hydroxy-2-methoxyethyl)urea
CID 57276447
1-(2-hydroxy-2-methylpropyl)-3-methoxyurea
CID 130650231

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxybutyl]-3-methoxyurea?
The IUPAC name of 1-[(2S)-2-hydroxybutyl]-3-methoxyurea (CID 131222711) is 1-[(2S)-2-hydroxybutyl]-3-methoxyurea.
What is the SMILES notation for 1-[(2S)-2-hydroxybutyl]-3-methoxyurea?
The canonical SMILES for 1-[(2S)-2-hydroxybutyl]-3-methoxyurea is CC[C@H](O)CNC(=O)NOC.
What is the InChIKey of 1-[(2S)-2-hydroxybutyl]-3-methoxyurea?
The InChIKey is CBCSUOZCHSRTGD-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H14N2O3/c1-3-5(9)4-7-6(10)8-11-2/h5,9H,3-4H2,1-2H3,(H2,7,8,10)/t5-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxybutyl]-3-methoxyurea?
1-[(2S)-2-hydroxybutyl]-3-methoxyurea has a molecular weight of 162.19 g/mol, XLogP of -0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxybutyl]-3-methoxyurea is sourced from PubChem (CID 131222711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).