(2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine

C12H27N3O2S — CID 129117753

IUPAC(2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine
SMILESCC(C)[C@@H](CN)NC[C@H](C)N1CCCCS1(=O)=O
InChIInChI=1S/C12H27N3O2S/c1-10(2)12(8-13)14-9-11(3)15-6-4-5-7-18(15,16)17/h10-12,14H,4-9,13H2,1-3H3/t11-,12+/m0/s1
InChIKeyRENYHAZWJKAAMA-NWDGAFQWSA-N
MW277.43 g/mol
LogP0.37
Rot. Bonds6

About (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine

(2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine (PubChem CID 129117753) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine
PubChem CID129117753
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC Name(2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine
SMILESCC(C)[C@@H](CN)NC[C@H](C)N1CCCCS1(=O)=O
InChIInChI=1S/C12H27N3O2S/c1-10(2)12(8-13)14-9-11(3)15-6-4-5-7-18(15,16)17/h10-12,14H,4-9,13H2,1-3H3/t11-,12+/m0/s1
InChIKeyRENYHAZWJKAAMA-NWDGAFQWSA-N
XLogP0.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine with MolForge

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Related Compounds

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylpropan-1-amine
CID 130158324
ethane;2-propan-2-ylthiazinane 1,1-dioxide
CID 164956679
2-(4-methylpent-1-yn-3-yl)thiazinane 1,1-dioxide
CID 130481421
3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanoic acid
CID 43361089
2-(1,1-dioxothiazinan-2-yl)-4-methylpentan-1-ol
CID 116816702
2-(1,1-dioxothiazinan-2-yl)pentanoic acid
CID 116814416
2-cyclopentyl-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine
CID 106738393
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylpentan-1-ol
CID 106353513
2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
CID 43581307
6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylheptanoic acid
CID 65285270
2-(1,1-dioxo-1,2-thiazolidin-2-yl)butanethioamide
CID 61122723
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(1,1-dioxothiazinan-2-yl)-3-methylbutanoate
CID 134397902

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine (CID 129117753) is (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine is CC(C)[C@@H](CN)NC[C@H](C)N1CCCCS1(=O)=O.
What is the InChIKey of (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine?
The InChIKey is RENYHAZWJKAAMA-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-10(2)12(8-13)14-9-11(3)15-6-4-5-7-18(15,16)17/h10-12,14H,4-9,13H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine?
(2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine has a molecular weight of 277.43 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2S)-2-(1,1-dioxothiazinan-2-yl)propyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 129117753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).