methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate

C9H18N2O4S — CID 107222588

IUPACmethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C9H18N2O4S/c1-15-9(14)7(12)5-11-8(13)6(10)3-4-16-2/h6-7,12H,3-5,10H2,1-2H3,(H,11,13)/t6-,7?/m0/s1
InChIKeyIMAJOHUPCMVDRG-PKPIPKONSA-N
MW250.32 g/mol
LogP-1.28
Rot. Bonds7

About methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate

methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate (PubChem CID 107222588) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate
PubChem CID107222588
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C9H18N2O4S/c1-15-9(14)7(12)5-11-8(13)6(10)3-4-16-2/h6-7,12H,3-5,10H2,1-2H3,(H,11,13)/t6-,7?/m0/s1
InChIKeyIMAJOHUPCMVDRG-PKPIPKONSA-N
XLogP-1.28
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-(2-hydroxypentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119323572
(2R)-2-amino-N-(2-methylbutyl)-4-methylsulfanylbutanamide
CID 104908379
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
methyl 3-(2-aminopropanoylamino)-2-hydroxypropanoate
CID 103846044
2-amino-N-hydroxy-4-methylsulfanylbutanamide;hydrochloride
CID 87530289
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate (CID 107222588) is methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)[C@@H](N)CCSC.
What is the InChIKey of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate?
The InChIKey is IMAJOHUPCMVDRG-PKPIPKONSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-15-9(14)7(12)5-11-8(13)6(10)3-4-16-2/h6-7,12H,3-5,10H2,1-2H3,(H,11,13)/t6-,7?/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate?
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate has a molecular weight of 250.32 g/mol, XLogP of -1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 107222588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).