tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate

C31H54N2O4 — CID 139676030

IUPACtert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate
SMILESCCCCNC(=O)C(C)(N)C[C@H](O)[C@H](C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H54N2O4/c1-11-12-17-33-28(36)31(10,32)20-26(34)25(27(35)37-30(7,8)9)19-23(21(2)3)18-22-13-15-24(16-14-22)29(4,5)6/h13-16,21,23,25-26,34H,11-12,17-20,32H2,1-10H3,(H,33,36)/t23-,25+,26+,31?/m1/s1
InChIKeyDYFLESKYRYFJJW-DSVUKYQRSA-N
MW518.78 g/mol
LogP5.53
Rot. Bonds13

About tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate

tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate (PubChem CID 139676030) has the molecular formula C31H54N2O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate
PubChem CID139676030
Molecular FormulaC31H54N2O4
Molecular Weight518.78 g/mol
Exact Mass518.41
IUPAC Nametert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate
SMILESCCCCNC(=O)C(C)(N)C[C@H](O)[C@H](C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H54N2O4/c1-11-12-17-33-28(36)31(10,32)20-26(34)25(27(35)37-30(7,8)9)19-23(21(2)3)18-22-13-15-24(16-14-22)29(4,5)6/h13-16,21,23,25-26,34H,11-12,17-20,32H2,1-10H3,(H,33,36)/t23-,25+,26+,31?/m1/s1
InChIKeyDYFLESKYRYFJJW-DSVUKYQRSA-N
XLogP5.53
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate?
The IUPAC name of tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate (CID 139676030) is tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate.
What is the SMILES notation for tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate?
The canonical SMILES for tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate is CCCCNC(=O)C(C)(N)C[C@H](O)[C@H](C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate?
The InChIKey is DYFLESKYRYFJJW-DSVUKYQRSA-N. The full InChI is InChI=1S/C31H54N2O4/c1-11-12-17-33-28(36)31(10,32)20-26(34)25(27(35)37-30(7,8)9)19-23(21(2)3)18-22-13-15-24(16-14-22)29(4,5)6/h13-16,21,23,25-26,34H,11-12,17-20,32H2,1-10H3,(H,33,36)/t23-,25+,26+,31?/m1/s1.
What are the key properties of tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate?
tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate has a molecular weight of 518.78 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate is sourced from PubChem (CID 139676030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).