(2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide

C11H22N4O3 — CID 59170551

IUPAC(2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide
SMILES[3H]NC(=O)[C@H](CNC=CC)NC(=O)[C@H](COC)NC
InChIInChI=1S/C11H22N4O3/c1-4-5-14-6-8(10(12)16)15-11(17)9(13-2)7-18-3/h4-5,8-9,13-14H,6-7H2,1-3H3,(H2,12,16)(H,15,17)/t8-,9-/m0/s1/i/hT
InChIKeyDEUQBAYQLYGRAT-ADGWKZDUSA-N
MW260.33 g/mol
LogP-1.69
Rot. Bonds9

About (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide

(2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide (PubChem CID 59170551) has the molecular formula C11H22N4O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide
PubChem CID59170551
Molecular FormulaC11H22N4O3
Molecular Weight260.33 g/mol
Exact Mass260.18
IUPAC Name(2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide
SMILES[3H]NC(=O)[C@H](CNC=CC)NC(=O)[C@H](COC)NC
InChIInChI=1S/C11H22N4O3/c1-4-5-14-6-8(10(12)16)15-11(17)9(13-2)7-18-3/h4-5,8-9,13-14H,6-7H2,1-3H3,(H2,12,16)(H,15,17)/t8-,9-/m0/s1/i/hT
InChIKeyDEUQBAYQLYGRAT-ADGWKZDUSA-N
XLogP-1.69
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
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)-N-[(2R)-3-methylsulfanyl-1-oxo-1-(tritioamino)propan-2-yl]-4-oxo-2-(prop-1-enylamino)pentanamide
CID 59170549
methyl 2-[2,3-bis(methylamino)propanoylamino]-3-(methylamino)propanoate
CID 58669432
bis(phosphanyl)phosphanyl 6-(diphosphanylamino)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]hexanoate
CID 59101078
3-methoxy-2-(methylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 144653484
(2S)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 89152720
3-methoxy-2-methylpropanamide;hydrochloride
CID 88805694
(3R)-5-methoxy-3-(methylamino)pentan-2-one
CID 130319211
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(methylamino)propanoic acid
CID 104565015
N-(1-methoxyhexan-2-yl)-2-methyl-3-(methylamino)propanamide
CID 119795721
2,5-bis(methylamino)hexanediamide
CID 66221520
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide?
The IUPAC name of (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide (CID 59170551) is (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide is [3H]NC(=O)[C@H](CNC=CC)NC(=O)[C@H](COC)NC.
What is the InChIKey of (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide?
The InChIKey is DEUQBAYQLYGRAT-ADGWKZDUSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-4-5-14-6-8(10(12)16)15-11(17)9(13-2)7-18-3/h4-5,8-9,13-14H,6-7H2,1-3H3,(H2,12,16)(H,15,17)/t8-,9-/m0/s1/i/hT.
What are the key properties of (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide?
(2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide has a molecular weight of 260.33 g/mol, XLogP of -1.69, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methoxy-2-(methylamino)propanoyl]amino]-3-(prop-1-enylamino)-N-tritiopropanamide is sourced from PubChem (CID 59170551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).