methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate

C22H34N2O6 — CID 131739575

IUPACmethyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COCc1ccccc1)C(=O)OC
InChIInChI=1S/C22H34N2O6/c1-7-15(2)18(24-21(27)30-22(3,4)5)19(25)23-17(20(26)28-6)14-29-13-16-11-9-8-10-12-16/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,23,25)(H,24,27)/t15-,17-,18-/m0/s1
InChIKeyAAGBDFMLMCXLDD-SZMVWBNQSA-N
MW422.52 g/mol
LogP2.80
Rot. Bonds10

About methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate

methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate (PubChem CID 131739575) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
PubChem CID131739575
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Namemethyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COCc1ccccc1)C(=O)OC
InChIInChI=1S/C22H34N2O6/c1-7-15(2)18(24-21(27)30-22(3,4)5)19(25)23-17(20(26)28-6)14-29-13-16-11-9-8-10-12-16/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,23,25)(H,24,27)/t15-,17-,18-/m0/s1
InChIKeyAAGBDFMLMCXLDD-SZMVWBNQSA-N
XLogP2.80
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate
CID 70001737
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-phenylmethoxyamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10747873

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate (CID 131739575) is methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate?
The InChIKey is AAGBDFMLMCXLDD-SZMVWBNQSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-7-15(2)18(24-21(27)30-22(3,4)5)19(25)23-17(20(26)28-6)14-29-13-16-11-9-8-10-12-16/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,23,25)(H,24,27)/t15-,17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate?
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate has a molecular weight of 422.52 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 131739575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).