methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate

C21H32N2O6 — CID 101357869

IUPACmethyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
SMILESCCC(O)(CC)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H32N2O6/c1-6-21(27,7-2)17(18(24)22-16(14(3)4)19(25)28-5)23-20(26)29-13-15-11-9-8-10-12-15/h8-12,14,16-17,27H,6-7,13H2,1-5H3,(H,22,24)(H,23,26)/t16-,17-/m0/s1
InChIKeyIZUPKCAPFQTCGP-IRXDYDNUSA-N
MW408.50 g/mol
LogP2.15
Rot. Bonds10

About methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate (PubChem CID 101357869) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
PubChem CID101357869
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namemethyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate
SMILESCCC(O)(CC)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C21H32N2O6/c1-6-21(27,7-2)17(18(24)22-16(14(3)4)19(25)28-5)23-20(26)29-13-15-11-9-8-10-12-15/h8-12,14,16-17,27H,6-7,13H2,1-5H3,(H,22,24)(H,23,26)/t16-,17-/m0/s1
InChIKeyIZUPKCAPFQTCGP-IRXDYDNUSA-N
XLogP2.15
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate (CID 101357869) is methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate is CCC(O)(CC)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate?
The InChIKey is IZUPKCAPFQTCGP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-6-21(27,7-2)17(18(24)22-16(14(3)4)19(25)28-5)23-20(26)29-13-15-11-9-8-10-12-15/h8-12,14,16-17,27H,6-7,13H2,1-5H3,(H,22,24)(H,23,26)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate has a molecular weight of 408.50 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-3-ethyl-3-hydroxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 101357869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).