acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane

C17H30N4O5S — CID 158254167

IUPACacetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane
SMILESCC(=O)O.Cc1cccc(C)c1OCC(C)NC(=O)[C@@H](N)CNC(N)=O.S
InChIInChI=1S/C15H24N4O3.C2H4O2.H2S/c1-9-5-4-6-10(2)13(9)22-8-11(3)19-14(20)12(16)7-18-15(17)21;1-2(3)4;/h4-6,11-12H,7-8,16H2,1-3H3,(H,19,20)(H3,17,18,21);1H3,(H,3,4);1H2/t11?,12-;;/m0../s1
InChIKeyRNDFSPDCUKIXDK-ZFYUWLNGSA-N
MW402.52 g/mol
LogP0.39
Rot. Bonds7

About acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane

acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane (PubChem CID 158254167) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane.

Molecular Properties

Compound Nameacetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane
PubChem CID158254167
Molecular FormulaC17H30N4O5S
Molecular Weight402.52 g/mol
Exact Mass402.19
IUPAC Nameacetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane
SMILESCC(=O)O.Cc1cccc(C)c1OCC(C)NC(=O)[C@@H](N)CNC(N)=O.S
InChIInChI=1S/C15H24N4O3.C2H4O2.H2S/c1-9-5-4-6-10(2)13(9)22-8-11(3)19-14(20)12(16)7-18-15(17)21;1-2(3)4;/h4-6,11-12H,7-8,16H2,1-3H3,(H,19,20)(H3,17,18,21);1H3,(H,3,4);1H2/t11?,12-;;/m0../s1
InChIKeyRNDFSPDCUKIXDK-ZFYUWLNGSA-N
XLogP0.39
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane?
The IUPAC name of acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane (CID 158254167) is acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane.
What is the SMILES notation for acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane?
The canonical SMILES for acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane is CC(=O)O.Cc1cccc(C)c1OCC(C)NC(=O)[C@@H](N)CNC(N)=O.S.
What is the InChIKey of acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane?
The InChIKey is RNDFSPDCUKIXDK-ZFYUWLNGSA-N. The full InChI is InChI=1S/C15H24N4O3.C2H4O2.H2S/c1-9-5-4-6-10(2)13(9)22-8-11(3)19-14(20)12(16)7-18-15(17)21;1-2(3)4;/h4-6,11-12H,7-8,16H2,1-3H3,(H,19,20)(H3,17,18,21);1H3,(H,3,4);1H2/t11?,12-;;/m0../s1.
What are the key properties of acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane?
acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane has a molecular weight of 402.52 g/mol, XLogP of 0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-amino-3-(carbamoylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]propanamide;sulfane is sourced from PubChem (CID 158254167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).