N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide

C14H30N4O5S — CID 54430021

IUPACN-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
SMILESCNC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@H](O)CN(C)S(C)(=O)=O
InChIInChI=1S/C14H30N4O5S/c1-9(11(19)8-18(6)24(7,22)23)16-12(20)10(2)17-13(21)14(3,4)15-5/h9-11,15,19H,8H2,1-7H3,(H,16,20)(H,17,21)/t9-,10-,11+/m0/s1
InChIKeyWGUXRAUPFXIOPY-GARJFASQSA-N
MW366.48 g/mol
LogP-1.75
Rot. Bonds9

About N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide

N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide (PubChem CID 54430021) has the molecular formula C14H30N4O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
PubChem CID54430021
Molecular FormulaC14H30N4O5S
Molecular Weight366.48 g/mol
Exact Mass366.19
IUPAC NameN-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
SMILESCNC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@H](O)CN(C)S(C)(=O)=O
InChIInChI=1S/C14H30N4O5S/c1-9(11(19)8-18(6)24(7,22)23)16-12(20)10(2)17-13(21)14(3,4)15-5/h9-11,15,19H,8H2,1-7H3,(H,16,20)(H,17,21)/t9-,10-,11+/m0/s1
InChIKeyWGUXRAUPFXIOPY-GARJFASQSA-N
XLogP-1.75
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
The IUPAC name of N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide (CID 54430021) is N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide is CNC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)[C@H](O)CN(C)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
The InChIKey is WGUXRAUPFXIOPY-GARJFASQSA-N. The full InChI is InChI=1S/C14H30N4O5S/c1-9(11(19)8-18(6)24(7,22)23)16-12(20)10(2)17-13(21)14(3,4)15-5/h9-11,15,19H,8H2,1-7H3,(H,16,20)(H,17,21)/t9-,10-,11+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide has a molecular weight of 366.48 g/mol, XLogP of -1.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylsulfonyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide is sourced from PubChem (CID 54430021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).