methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate

C20H36N4O6 — CID 134738209

IUPACmethyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](C)NC(C)=O)C(C)C
InChIInChI=1S/C20H36N4O6/c1-10(2)9-15(18(27)22-13(6)20(29)30-8)23-19(28)16(11(3)4)24-17(26)12(5)21-14(7)25/h10-13,15-16H,9H2,1-8H3,(H,21,25)(H,22,27)(H,23,28)(H,24,26)/t12-,13-,15-,16+/m0/s1
InChIKeyIJDVBFIHILPVAM-DARAHFNDSA-N
MW428.53 g/mol
LogP-0.14
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate (PubChem CID 134738209) has the molecular formula C20H36N4O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
PubChem CID134738209
Molecular FormulaC20H36N4O6
Molecular Weight428.53 g/mol
Exact Mass428.26
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](C)NC(C)=O)C(C)C
InChIInChI=1S/C20H36N4O6/c1-10(2)9-15(18(27)22-13(6)20(29)30-8)23-19(28)16(11(3)4)24-17(26)12(5)21-14(7)25/h10-13,15-16H,9H2,1-8H3,(H,21,25)(H,22,27)(H,23,28)(H,24,26)/t12-,13-,15-,16+/m0/s1
InChIKeyIJDVBFIHILPVAM-DARAHFNDSA-N
XLogP-0.14
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
CID 46867428
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 134825719
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate
CID 101115101
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-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10234629
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 162639828
2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]-3-methylpentanamide
CID 23276427
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702670
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 175827087
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide
CID 102103827

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate (CID 134738209) is methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](C)NC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is IJDVBFIHILPVAM-DARAHFNDSA-N. The full InChI is InChI=1S/C20H36N4O6/c1-10(2)9-15(18(27)22-13(6)20(29)30-8)23-19(28)16(11(3)4)24-17(26)12(5)21-14(7)25/h10-13,15-16H,9H2,1-8H3,(H,21,25)(H,22,27)(H,23,28)(H,24,26)/t12-,13-,15-,16+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 428.53 g/mol, XLogP of -0.14, 11 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-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 134738209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).