methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

C22H34N2O7 — CID 11091426

IUPACmethyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C[C@H](CO)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O7/c1-15(2)18(19(26)29-6)24(21(28)31-22(3,4)5)12-17(13-25)23-20(27)30-14-16-10-8-7-9-11-16/h7-11,15,17-18,25H,12-14H2,1-6H3,(H,23,27)/t17-,18+/m1/s1
InChIKeyZABAEUQFPLDDQL-MSOLQXFVSA-N
MW438.52 g/mol
LogP2.71
Rot. Bonds9

About methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (PubChem CID 11091426) has the molecular formula C22H34N2O7 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
PubChem CID11091426
Molecular FormulaC22H34N2O7
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Namemethyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C[C@H](CO)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O7/c1-15(2)18(19(26)29-6)24(21(28)31-22(3,4)5)12-17(13-25)23-20(27)30-14-16-10-8-7-9-11-16/h7-11,15,17-18,25H,12-14H2,1-6H3,(H,23,27)/t17-,18+/m1/s1
InChIKeyZABAEUQFPLDDQL-MSOLQXFVSA-N
XLogP2.71
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]-phenylmethoxycarbonylamino]butanoic acid
CID 10652165
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 67664048
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
CID 57029548
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 59302378

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (CID 11091426) is methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N(C[C@H](CO)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The InChIKey is ZABAEUQFPLDDQL-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H34N2O7/c1-15(2)18(19(26)29-6)24(21(28)31-22(3,4)5)12-17(13-25)23-20(27)30-14-16-10-8-7-9-11-16/h7-11,15,17-18,25H,12-14H2,1-6H3,(H,23,27)/t17-,18+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate has a molecular weight of 438.52 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11091426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).