(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid

C30H47NO8 — CID 66944269

IUPAC(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
SMILESCCCC(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H47NO8/c1-10-11-19(2)26(34)37-20(3)15-30(31,27(35)36)16-21-12-13-22(38-24(32)17-28(4,5)6)23(14-21)39-25(33)18-29(7,8)9/h12-14,19-20H,10-11,15-18,31H2,1-9H3,(H,35,36)/t19?,20-,30?/m0/s1
InChIKeyNNJRUZJBNIQHQP-NFQYFPACSA-N
MW549.71 g/mol
LogP5.45
Rot. Bonds13

About (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid (PubChem CID 66944269) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
PubChem CID66944269
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
SMILESCCCC(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H47NO8/c1-10-11-19(2)26(34)37-20(3)15-30(31,27(35)36)16-21-12-13-22(38-24(32)17-28(4,5)6)23(14-21)39-25(33)18-29(7,8)9/h12-14,19-20H,10-11,15-18,31H2,1-9H3,(H,35,36)/t19?,20-,30?/m0/s1
InChIKeyNNJRUZJBNIQHQP-NFQYFPACSA-N
XLogP5.45
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590
(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid
CID 66943801
(4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66947362
(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66951608
methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91600244
methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66950913
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid
CID 68767383
methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 91087404
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66945006
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949394
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 90824484

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid (CID 66944269) is (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid is CCCC(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?
The InChIKey is NNJRUZJBNIQHQP-NFQYFPACSA-N. The full InChI is InChI=1S/C30H47NO8/c1-10-11-19(2)26(34)37-20(3)15-30(31,27(35)36)16-21-12-13-22(38-24(32)17-28(4,5)6)23(14-21)39-25(33)18-29(7,8)9/h12-14,19-20H,10-11,15-18,31H2,1-9H3,(H,35,36)/t19?,20-,30?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66944269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).