(2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide

C11H23N5O2 — CID 59170550

IUPAC(2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide
SMILES[3H]NC(=O)[C@H](CNC)NC(=O)[C@H](CNC)NC=CC
InChIInChI=1S/C11H23N5O2/c1-4-5-15-9(7-14-3)11(18)16-8(6-13-2)10(12)17/h4-5,8-9,13-15H,6-7H2,1-3H3,(H2,12,17)(H,16,18)/t8-,9-/m0/s1/i/hT
InChIKeyNWFXIHPTLNTYAC-ADGWKZDUSA-N
MW259.35 g/mol
LogP-2.11
Rot. Bonds9

About (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide

(2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide (PubChem CID 59170550) has the molecular formula C11H23N5O2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide
PubChem CID59170550
Molecular FormulaC11H23N5O2
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide
SMILES[3H]NC(=O)[C@H](CNC)NC(=O)[C@H](CNC)NC=CC
InChIInChI=1S/C11H23N5O2/c1-4-5-15-9(7-14-3)11(18)16-8(6-13-2)10(12)17/h4-5,8-9,13-15H,6-7H2,1-3H3,(H2,12,17)(H,16,18)/t8-,9-/m0/s1/i/hT
InChIKeyNWFXIHPTLNTYAC-ADGWKZDUSA-N
XLogP-2.11
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide?
The IUPAC name of (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide (CID 59170550) is (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide.
What is the SMILES notation for (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide?
The canonical SMILES for (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide is [3H]NC(=O)[C@H](CNC)NC(=O)[C@H](CNC)NC=CC.
What is the InChIKey of (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide?
The InChIKey is NWFXIHPTLNTYAC-ADGWKZDUSA-N. The full InChI is InChI=1S/C11H23N5O2/c1-4-5-15-9(7-14-3)11(18)16-8(6-13-2)10(12)17/h4-5,8-9,13-15H,6-7H2,1-3H3,(H2,12,17)(H,16,18)/t8-,9-/m0/s1/i/hT.
What are the key properties of (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide?
(2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide has a molecular weight of 259.35 g/mol, XLogP of -2.11, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(methylamino)-N-[(2S)-3-(methylamino)-1-oxo-1-(tritioamino)propan-2-yl]-2-(prop-1-enylamino)propanamide is sourced from PubChem (CID 59170550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).