tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate

C29H41N3O5 — CID 18611880

IUPACtert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N(CCCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O5/c1-19-16-23(33)17-20(2)24(19)18-25(30)26(34)31-21(3)27(35)32(28(36)37-29(4,5)6)15-11-10-14-22-12-8-7-9-13-22/h7-9,12-13,16-17,21,25,33H,10-11,14-15,18,30H2,1-6H3,(H,31,34)/t21-,25+/m1/s1
InChIKeyGJNCLWIFXOYASP-BWKNWUBXSA-N
MW511.66 g/mol
LogP4.17
Rot. Bonds10

About tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate

tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate (PubChem CID 18611880) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
PubChem CID18611880
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nametert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N(CCCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O5/c1-19-16-23(33)17-20(2)24(19)18-25(30)26(34)31-21(3)27(35)32(28(36)37-29(4,5)6)15-11-10-14-22-12-8-7-9-13-22/h7-9,12-13,16-17,21,25,33H,10-11,14-15,18,30H2,1-6H3,(H,31,34)/t21-,25+/m1/s1
InChIKeyGJNCLWIFXOYASP-BWKNWUBXSA-N
XLogP4.17
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
CID 70362543
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987
tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54273530
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 14208584
2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(4-phenylbutan-2-yl)propanamide;hydrochloride
CID 70362481
[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate
CID 14373516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate (CID 18611880) is tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N(CCCCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate?
The InChIKey is GJNCLWIFXOYASP-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-19-16-23(33)17-20(2)24(19)18-25(30)26(34)31-21(3)27(35)32(28(36)37-29(4,5)6)15-11-10-14-22-12-8-7-9-13-22/h7-9,12-13,16-17,21,25,33H,10-11,14-15,18,30H2,1-6H3,(H,31,34)/t21-,25+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate?
tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate has a molecular weight of 511.66 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate is sourced from PubChem (CID 18611880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).