benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate

C28H37N3O7 — CID 22802672

IUPACbenzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C28H37N3O7/c1-19(36-17-20-11-7-5-8-12-20)24(29)26(34)31(27(35)38-28(2,3)4)22(25(30)33)15-16-23(32)37-18-21-13-9-6-10-14-21/h5-14,19,22,24H,15-18,29H2,1-4H3,(H2,30,33)/t19-,22-,24+/m1/s1
InChIKeyHZYFMUIURYTJMZ-CKUXNOBLSA-N
MW527.62 g/mol
LogP3.06
Rot. Bonds12

About benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate

benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (PubChem CID 22802672) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
PubChem CID22802672
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Namebenzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C28H37N3O7/c1-19(36-17-20-11-7-5-8-12-20)24(29)26(34)31(27(35)38-28(2,3)4)22(25(30)33)15-16-23(32)37-18-21-13-9-6-10-14-21/h5-14,19,22,24H,15-18,29H2,1-4H3,(H2,30,33)/t19-,22-,24+/m1/s1
InChIKeyHZYFMUIURYTJMZ-CKUXNOBLSA-N
XLogP3.06
TPSA151.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 86739206
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate
CID 172691375
tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
CID 54070053
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
benzyl (4S)-4-fluoropentanoate
CID 162416936
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (CID 22802672) is benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is C[C@@H](OCc1ccccc1)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The InChIKey is HZYFMUIURYTJMZ-CKUXNOBLSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-19(36-17-20-11-7-5-8-12-20)24(29)26(34)31(27(35)38-28(2,3)4)22(25(30)33)15-16-23(32)37-18-21-13-9-6-10-14-21/h5-14,19,22,24H,15-18,29H2,1-4H3,(H2,30,33)/t19-,22-,24+/m1/s1.
What are the key properties of benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate has a molecular weight of 527.62 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 22802672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).