(2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane

C12H31N3OS — CID 144745680

IUPAC(2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane
SMILESCC.CC.CNCCC[C@H](N)C(=O)NCCS
InChIInChI=1S/C8H19N3OS.2C2H6/c1-10-4-2-3-7(9)8(12)11-5-6-13;2*1-2/h7,10,13H,2-6,9H2,1H3,(H,11,12);2*1-2H3/t7-;;/m0../s1
InChIKeyYZYULOAVYYSSPV-KLXURFKVSA-N
MW265.47 g/mol
LogP1.41
Rot. Bonds7

About (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane

(2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane (PubChem CID 144745680) has the molecular formula C12H31N3OS and a molecular weight of 265.47 g/mol. Its IUPAC name is (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane.

Molecular Properties

Compound Name(2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane
PubChem CID144745680
Molecular FormulaC12H31N3OS
Molecular Weight265.47 g/mol
Exact Mass265.22
IUPAC Name(2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane
SMILESCC.CC.CNCCC[C@H](N)C(=O)NCCS
InChIInChI=1S/C8H19N3OS.2C2H6/c1-10-4-2-3-7(9)8(12)11-5-6-13;2*1-2/h7,10,13H,2-6,9H2,1H3,(H,11,12);2*1-2H3/t7-;;/m0../s1
InChIKeyYZYULOAVYYSSPV-KLXURFKVSA-N
XLogP1.41
TPSA67.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide
CID 59839919
(2S)-2-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N'-[2-(methylamino)ethyl]pentanediamide
CID 59839930
(2S)-2-amino-N-[(2S)-2,5-bis(methylamino)pentyl]pentanediamide
CID 59688217
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,5-bis(methylamino)-N-[2-(methylamino)ethyl]pentanamide
CID 59831421
(2S)-2-amino-N-butylhexanamide;hydrochloride
CID 86592163
2-amino-5-methoxy-N-(4-methylpentyl)pentanamide
CID 81089350
18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
CID 89495873
(2S)-2-amino-4-methyl-N-(4-methylpentyl)pentanamide
CID 61158361
2-amino-N-hexylhexanamide
CID 60852762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane?
The IUPAC name of (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane (CID 144745680) is (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane.
What is the SMILES notation for (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane?
The canonical SMILES for (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane is CC.CC.CNCCC[C@H](N)C(=O)NCCS.
What is the InChIKey of (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane?
The InChIKey is YZYULOAVYYSSPV-KLXURFKVSA-N. The full InChI is InChI=1S/C8H19N3OS.2C2H6/c1-10-4-2-3-7(9)8(12)11-5-6-13;2*1-2/h7,10,13H,2-6,9H2,1H3,(H,11,12);2*1-2H3/t7-;;/m0../s1.
What are the key properties of (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane?
(2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane has a molecular weight of 265.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(methylamino)-N-(2-sulfanylethyl)pentanamide;ethane is sourced from PubChem (CID 144745680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).