2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide

C12H25N3O3S — CID 103800836

IUPAC2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)NCCSCCCO
InChIInChI=1S/C12H25N3O3S/c1-3-9(2)10(15-12(13)18)11(17)14-5-8-19-7-4-6-16/h9-10,16H,3-8H2,1-2H3,(H,14,17)(H3,13,15,18)
InChIKeyDSIPJJITHHLSPW-UHFFFAOYSA-N
MW291.42 g/mol
LogP0.30
Rot. Bonds10

About 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide

2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide (PubChem CID 103800836) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
PubChem CID103800836
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)NCCSCCCO
InChIInChI=1S/C12H25N3O3S/c1-3-9(2)10(15-12(13)18)11(17)14-5-8-19-7-4-6-16/h9-10,16H,3-8H2,1-2H3,(H,14,17)(H3,13,15,18)
InChIKeyDSIPJJITHHLSPW-UHFFFAOYSA-N
XLogP0.30
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(carbamoylamino)-N-(5-hydroxypentyl)-3-methylpentanamide
CID 107318472
(2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
CID 103950558
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
2-(carbamoylamino)-N-(2-ethylbutyl)-3-methylpentanamide
CID 115613559
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbutanamide
CID 106310842
2-(carbamoylamino)-N-[(2S)-2-hydroxypropyl]-3-methylpentanamide
CID 83029431
2-[2-(3-hydroxypropylsulfanyl)ethylamino]butanamide
CID 106310237
2-(carbamoylamino)-N-(4-hydroxybutyl)-3-methylbutanamide
CID 106843387
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]pentanamide
CID 103950544
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide
CID 103950547

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide?
The IUPAC name of 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide (CID 103800836) is 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide?
The canonical SMILES for 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide is CCC(C)C(NC(N)=O)C(=O)NCCSCCCO.
What is the InChIKey of 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide?
The InChIKey is DSIPJJITHHLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-3-9(2)10(15-12(13)18)11(17)14-5-8-19-7-4-6-16/h9-10,16H,3-8H2,1-2H3,(H,14,17)(H3,13,15,18).
What are the key properties of 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide?
2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide has a molecular weight of 291.42 g/mol, XLogP of 0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide is sourced from PubChem (CID 103800836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).