methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate

C17H30N4O6 — CID 22216362

IUPACmethyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C17H30N4O6/c1-10(19-13(4)23)15(24)20-11(2)16(25)21-14(17(26)27-5)8-6-7-9-18-12(3)22/h10-11,14H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)/t10-,11-,14-/m0/s1
InChIKeyIRALKIUEGHMPLR-MJVIPROJSA-N
MW386.45 g/mol
LogP-1.02
Rot. Bonds11

About methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate

methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate (PubChem CID 22216362) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
PubChem CID22216362
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Namemethyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C17H30N4O6/c1-10(19-13(4)23)15(24)20-11(2)16(25)21-14(17(26)27-5)8-6-7-9-18-12(3)22/h10-11,14H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)/t10-,11-,14-/m0/s1
InChIKeyIRALKIUEGHMPLR-MJVIPROJSA-N
XLogP-1.02
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
CID 121225479
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate
CID 52941632
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
(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)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
CID 157010257
CID 157010257
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
CID 118649982
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide
CID 52947718
methyl (2S)-6-acetamido-2-[(2-methyl-3-oxoprop-1-enyl)amino]hexanoate
CID 131859283
methyl 2-acetamidooctanoate
CID 6429509

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate (CID 22216362) is methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate?
The InChIKey is IRALKIUEGHMPLR-MJVIPROJSA-N. The full InChI is InChI=1S/C17H30N4O6/c1-10(19-13(4)23)15(24)20-11(2)16(25)21-14(17(26)27-5)8-6-7-9-18-12(3)22/h10-11,14H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,24)(H,21,25)/t10-,11-,14-/m0/s1.
What are the key properties of methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate?
methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate has a molecular weight of 386.45 g/mol, XLogP of -1.02, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate is sourced from PubChem (CID 22216362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).