methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate

C21H32N2O5 — CID 7237625

IUPACmethyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-14(2)11-17(19(24)22-18(12-15(3)4)20(25)27-5)23-21(26)28-13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,22,24)(H,23,26)/t17-,18+/m1/s1
InChIKeyFYKHRTVYUNLJLJ-MSOLQXFVSA-N
MW392.50 g/mol
LogP3.03
Rot. Bonds10

About methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate (PubChem CID 7237625) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
PubChem CID7237625
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-14(2)11-17(19(24)22-18(12-15(3)4)20(25)27-5)23-21(26)28-13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,22,24)(H,23,26)/t17-,18+/m1/s1
InChIKeyFYKHRTVYUNLJLJ-MSOLQXFVSA-N
XLogP3.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
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
methyl (2S)-2-[[(2S)-5-deuterio-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoate
CID 141146750
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 18659614
methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
CID 11798387
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate (CID 7237625) is methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
The InChIKey is FYKHRTVYUNLJLJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14(2)11-17(19(24)22-18(12-15(3)4)20(25)27-5)23-21(26)28-13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,22,24)(H,23,26)/t17-,18+/m1/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate has a molecular weight of 392.50 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate is sourced from PubChem (CID 7237625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).