(2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide

C11H23N5O2 — CID 59170544

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

About (2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide

(2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide (PubChem CID 59170544) has the molecular formula C11H23N5O2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide
PubChem CID59170544
Molecular FormulaC11H23N5O2
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide
SMILES[3H]NC(=O)[C@H](CNC(=O)[C@H](CNC)NC)NC=CC
InChIInChI=1S/C11H23N5O2/c1-4-5-15-8(10(12)17)7-16-11(18)9(14-3)6-13-2/h4-5,8-9,13-15H,6-7H2,1-3H3,(H2,12,17)(H,16,18)/t8-,9-/m0/s1/i/hT
InChIKeyKPJDFCGQEHSNLD-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)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide?
The IUPAC name of (2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide (CID 59170544) is (2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide.
What is the SMILES notation for (2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide?
The canonical SMILES for (2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide is [3H]NC(=O)[C@H](CNC(=O)[C@H](CNC)NC)NC=CC.
What is the InChIKey of (2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide?
The InChIKey is KPJDFCGQEHSNLD-ADGWKZDUSA-N. The full InChI is InChI=1S/C11H23N5O2/c1-4-5-15-8(10(12)17)7-16-11(18)9(14-3)6-13-2/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)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide?
(2S)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]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)-2,3-bis(methylamino)-N-[(2S)-3-oxo-2-(prop-1-enylamino)-3-(tritioamino)propyl]propanamide is sourced from PubChem (CID 59170544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).