[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C35H43N3O8 — CID 66747953

IUPAC[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C35H43N3O8/c1-23(2)30(37-34(42)44-21-26-11-7-5-8-12-26)32(40)36-28(20-39)19-25-15-17-29(18-16-25)46-33(41)31(24(3)4)38-35(43)45-22-27-13-9-6-10-14-27/h5-18,23-24,28,30-31,39H,19-22H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)/t28-,30-,31?/m0/s1
InChIKeyPAGRYWGTCSJJSS-GRMXABTLSA-N
MW633.74 g/mol
LogP4.51
Rot. Bonds15

About [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 66747953) has the molecular formula C35H43N3O8 and a molecular weight of 633.74 g/mol. Its IUPAC name is [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID66747953
Molecular FormulaC35H43N3O8
Molecular Weight633.74 g/mol
Exact Mass633.31
IUPAC Name[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C35H43N3O8/c1-23(2)30(37-34(42)44-21-26-11-7-5-8-12-26)32(40)36-28(20-39)19-25-15-17-29(18-16-25)46-33(41)31(24(3)4)38-35(43)45-22-27-13-9-6-10-14-27/h5-18,23-24,28,30-31,39H,19-22H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)/t28-,30-,31?/m0/s1
InChIKeyPAGRYWGTCSJJSS-GRMXABTLSA-N
XLogP4.51
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.74
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336347
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 66747953) is [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is PAGRYWGTCSJJSS-GRMXABTLSA-N. The full InChI is InChI=1S/C35H43N3O8/c1-23(2)30(37-34(42)44-21-26-11-7-5-8-12-26)32(40)36-28(20-39)19-25-15-17-29(18-16-25)46-33(41)31(24(3)4)38-35(43)45-22-27-13-9-6-10-14-27/h5-18,23-24,28,30-31,39H,19-22H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)/t28-,30-,31?/m0/s1.
What are the key properties of [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 633.74 g/mol, XLogP of 4.51, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 66747953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).