4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid

C23H35N3O6 — CID 70145371

IUPAC4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H35N3O6/c1-14(2)11-18(26-23(31)32-13-17-9-7-6-8-10-17)21(28)24-16(5)20(27)25-19(22(29)30)12-15(3)4/h6-10,14-16,18-19H,11-13H2,1-5H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)
InChIKeyPXBNADOJARBEML-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.45
Rot. Bonds12

About 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid

4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid (PubChem CID 70145371) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
PubChem CID70145371
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H35N3O6/c1-14(2)11-18(26-23(31)32-13-17-9-7-6-8-10-17)21(28)24-16(5)20(27)25-19(22(29)30)12-15(3)4/h6-10,14-16,18-19H,11-13H2,1-5H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)
InChIKeyPXBNADOJARBEML-UHFFFAOYSA-N
XLogP2.45
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
CID 67335724
CID 67335724
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid (CID 70145371) is 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid?
The InChIKey is PXBNADOJARBEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-14(2)11-18(26-23(31)32-13-17-9-7-6-8-10-17)21(28)24-16(5)20(27)25-19(22(29)30)12-15(3)4/h6-10,14-16,18-19H,11-13H2,1-5H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30).
What are the key properties of 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid?
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid has a molecular weight of 449.55 g/mol, XLogP of 2.45, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid is sourced from PubChem (CID 70145371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).