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

C30H47NO9 — CID 66951608

IUPAC(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
SMILESCC(C)C(C)OC(=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/C30H47NO9/c1-18(2)20(4)38-27(36)37-19(3)14-30(31,26(34)35)15-21-11-12-22(39-24(32)16-28(5,6)7)23(13-21)40-25(33)17-29(8,9)10/h11-13,18-20H,14-17,31H2,1-10H3,(H,34,35)/t19-,20?,30?/m0/s1
InChIKeyQRXYYAKGWNNJJH-BVSSOPRRSA-N
MW565.70 g/mol
LogP5.67
Rot. Bonds12

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

(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 66951608) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
PubChem CID66951608
Molecular FormulaC30H47NO9
Molecular Weight565.70 g/mol
Exact Mass565.33
IUPAC Name(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
SMILESCC(C)C(C)OC(=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/C30H47NO9/c1-18(2)20(4)38-27(36)37-19(3)14-30(31,26(34)35)15-21-11-12-22(39-24(32)16-28(5,6)7)23(13-21)40-25(33)17-29(8,9)10/h11-13,18-20H,14-17,31H2,1-10H3,(H,34,35)/t19-,20?,30?/m0/s1
InChIKeyQRXYYAKGWNNJJH-BVSSOPRRSA-N
XLogP5.67
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66945338
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944076
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948502
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66945922
(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66944269
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
CID 66948478
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
CID 66945049
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 66951608) is (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid is CC(C)C(C)OC(=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-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The InChIKey is QRXYYAKGWNNJJH-BVSSOPRRSA-N. The full InChI is InChI=1S/C30H47NO9/c1-18(2)20(4)38-27(36)37-19(3)14-30(31,26(34)35)15-21-11-12-22(39-24(32)16-28(5,6)7)23(13-21)40-25(33)17-29(8,9)10/h11-13,18-20H,14-17,31H2,1-10H3,(H,34,35)/t19-,20?,30?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 565.70 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66951608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).