benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C27H38N2O6 — CID 70415743

IUPACbenzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2.C11H21NO4/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h1-10,15H,11-12,17H2;7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t15-;7-,8-/m00/s1
InChIKeyVQOVTXMOZJWNJH-ZKENMJDISA-N
MW486.61 g/mol
LogP4.31
Rot. Bonds9

About benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 70415743) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID70415743
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Namebenzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO2.C11H21NO4/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h1-10,15H,11-12,17H2;7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t15-;7-,8-/m00/s1
InChIKeyVQOVTXMOZJWNJH-ZKENMJDISA-N
XLogP4.31
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
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
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
benzyl (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 101222864
3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid
CID 122447464
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
CID 10863659
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 70415743) is benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is VQOVTXMOZJWNJH-ZKENMJDISA-N. The full InChI is InChI=1S/C16H17NO2.C11H21NO4/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h1-10,15H,11-12,17H2;7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t15-;7-,8-/m00/s1.
What are the key properties of benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 486.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-phenylpropanoate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 70415743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).