methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate

C15H28N4O4S — CID 87411314

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=S
InChIInChI=1S/C15H28N4O4S/c1-9(13(20)18-10(2)15(22)23-4)17-14(21)12(19-11(3)24)7-5-6-8-16/h9-10,12H,5-8,16H2,1-4H3,(H,17,21)(H,18,20)(H,19,24)/t9-,10-,12-/m0/s1
InChIKeyMZXCHBIKSUIUNE-NHCYSSNCSA-N
MW360.48 g/mol
LogP-0.40
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 87411314) has the molecular formula C15H28N4O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate
PubChem CID87411314
Molecular FormulaC15H28N4O4S
Molecular Weight360.48 g/mol
Exact Mass360.18
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=S
InChIInChI=1S/C15H28N4O4S/c1-9(13(20)18-10(2)15(22)23-4)17-14(21)12(19-11(3)24)7-5-6-8-16/h9-10,12H,5-8,16H2,1-4H3,(H,17,21)(H,18,20)(H,19,24)/t9-,10-,12-/m0/s1
InChIKeyMZXCHBIKSUIUNE-NHCYSSNCSA-N
XLogP-0.40
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607
2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
CID 4646439
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanamide
CID 42640815
acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate
CID 87745937
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 87731133
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10034407
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 171351899
6-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]hexanoic acid
CID 18232813
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134824866
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate
CID 52941632
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 18232804

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate (CID 87411314) is methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=S.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is MZXCHBIKSUIUNE-NHCYSSNCSA-N. The full InChI is InChI=1S/C15H28N4O4S/c1-9(13(20)18-10(2)15(22)23-4)17-14(21)12(19-11(3)24)7-5-6-8-16/h9-10,12H,5-8,16H2,1-4H3,(H,17,21)(H,18,20)(H,19,24)/t9-,10-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 360.48 g/mol, XLogP of -0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 87411314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).