methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate

C16H30N4O7S — CID 52941632

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNS(C)(=O)=O)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C16H30N4O7S/c1-10(18-12(3)21)14(22)20-13(8-6-7-9-17-28(5,25)26)15(23)19-11(2)16(24)27-4/h10-11,13,17H,6-9H2,1-5H3,(H,18,21)(H,19,23)(H,20,22)/t10-,11-,13-/m0/s1
InChIKeyGODAQVMWJSVXNR-GVXVVHGQSA-N
MW422.50 g/mol
LogP-1.61
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate (PubChem CID 52941632) has the molecular formula C16H30N4O7S and a molecular weight of 422.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate
PubChem CID52941632
Molecular FormulaC16H30N4O7S
Molecular Weight422.50 g/mol
Exact Mass422.18
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNS(C)(=O)=O)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C16H30N4O7S/c1-10(18-12(3)21)14(22)20-13(8-6-7-9-17-28(5,25)26)15(23)19-11(2)16(24)27-4/h10-11,13,17H,6-9H2,1-5H3,(H,18,21)(H,19,23)(H,20,22)/t10-,11-,13-/m0/s1
InChIKeyGODAQVMWJSVXNR-GVXVVHGQSA-N
XLogP-1.61
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
CID 22216362
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(ethanethioylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 87411314
(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
methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
CID 46867428
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
CID 118649982
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209
methyl (2R)-2-acetamidopropanoate
CID 6951031
(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
CID 121225479
(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
6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid
CID 87564470
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate (CID 52941632) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNS(C)(=O)=O)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate?
The InChIKey is GODAQVMWJSVXNR-GVXVVHGQSA-N. The full InChI is InChI=1S/C16H30N4O7S/c1-10(18-12(3)21)14(22)20-13(8-6-7-9-17-28(5,25)26)15(23)19-11(2)16(24)27-4/h10-11,13,17H,6-9H2,1-5H3,(H,18,21)(H,19,23)(H,20,22)/t10-,11-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate has a molecular weight of 422.50 g/mol, XLogP of -1.61, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate is sourced from PubChem (CID 52941632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).