(2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide

C12H21N3O3S — CID 59170549

IUPAC(2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide
SMILES[3H]NC(=O)[C@H](CSC)NC(=O)[C@H](CC(C)=O)NC=CC
InChIInChI=1S/C12H21N3O3S/c1-4-5-14-9(6-8(2)16)12(18)15-10(7-19-3)11(13)17/h4-5,9-10,14H,6-7H2,1-3H3,(H2,13,17)(H,15,18)/t9-,10-/m0/s1/i/hT
InChIKeyQENSAVIULDMSQI-XAPCBFLESA-N
MW289.39 g/mol
LogP-0.21
Rot. Bonds9

About (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide

(2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide (PubChem CID 59170549) has the molecular formula C12H21N3O3S and a molecular weight of 289.39 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide
PubChem CID59170549
Molecular FormulaC12H21N3O3S
Molecular Weight289.39 g/mol
Exact Mass289.14
IUPAC Name(2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide
SMILES[3H]NC(=O)[C@H](CSC)NC(=O)[C@H](CC(C)=O)NC=CC
InChIInChI=1S/C12H21N3O3S/c1-4-5-14-9(6-8(2)16)12(18)15-10(7-19-3)11(13)17/h4-5,9-10,14H,6-7H2,1-3H3,(H2,13,17)(H,15,18)/t9-,10-/m0/s1/i/hT
InChIKeyQENSAVIULDMSQI-XAPCBFLESA-N
XLogP-0.21
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(methylamino)-4-oxo-4-[[(2S)-1-oxo-3-(prop-1-enylamino)-1-(tritioamino)propan-2-yl]amino]butanoate
CID 59170601
(2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide
CID 59170551
4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one
CID 20644504
2-(methylamino)-3-methylsulfanylpropanamide
CID 54146412
2-amino-N-[1-[[1-[[1-[[1-(2,5-dioxohexan-3-ylamino)-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-2-yl]amino]-1,4-dioxopentan-3-yl]-4-oxopentanamide
CID 59828267
3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane
CID 161214192
(2R)-2-methyl-3-methylsulfanylpropanamide
CID 118633949
(2R)-2-methyl-4-oxopentanehydrazide
CID 166884818
2-methyl-4-oxo-N-propan-2-ylpentanamide
CID 88915731
2-methyl-3-methylsulfanylpropanehydrazide
CID 63580360
1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea
CID 59559122
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide?
The IUPAC name of (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide (CID 59170549) is (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide is [3H]NC(=O)[C@H](CSC)NC(=O)[C@H](CC(C)=O)NC=CC.
What is the InChIKey of (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide?
The InChIKey is QENSAVIULDMSQI-XAPCBFLESA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-4-5-14-9(6-8(2)16)12(18)15-10(7-19-3)11(13)17/h4-5,9-10,14H,6-7H2,1-3H3,(H2,13,17)(H,15,18)/t9-,10-/m0/s1/i/hT.
What are the key properties of (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide?
(2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide has a molecular weight of 289.39 g/mol, XLogP of -0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide is sourced from PubChem (CID 59170549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).