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

C31H47NO8 — CID 66943528

IUPAC(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C2CCCCC2)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H47NO8/c1-8-29(4,5)27(36)39-23-16-15-21(17-24(23)40-28(37)30(6,7)9-2)19-31(32,26(34)35)18-20(3)38-25(33)22-13-11-10-12-14-22/h15-17,20,22H,8-14,18-19,32H2,1-7H3,(H,34,35)/t20-,31?/m0/s1
InChIKeyKTYLMAIOGGJBKD-MFYZJFEASA-N
MW561.72 g/mol
LogP5.60
Rot. Bonds13

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

(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid (PubChem CID 66943528) has the molecular formula C31H47NO8 and a molecular weight of 561.72 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
PubChem CID66943528
Molecular FormulaC31H47NO8
Molecular Weight561.72 g/mol
Exact Mass561.33
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C2CCCCC2)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H47NO8/c1-8-29(4,5)27(36)39-23-16-15-21(17-24(23)40-28(37)30(6,7)9-2)19-31(32,26(34)35)18-20(3)38-25(33)22-13-11-10-12-14-22/h15-17,20,22H,8-14,18-19,32H2,1-7H3,(H,34,35)/t20-,31?/m0/s1
InChIKeyKTYLMAIOGGJBKD-MFYZJFEASA-N
XLogP5.60
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.60
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(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
CID 66947384
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
CID 66950624
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
CID 66943431
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
CID 66948291
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate
CID 90907520
(4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid
CID 66947509
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
CID 66945559
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944826
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid
CID 68767383
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid (CID 66943528) is (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid is CCC(C)(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C2CCCCC2)C(=O)O)cc1OC(=O)C(C)(C)CC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid?
The InChIKey is KTYLMAIOGGJBKD-MFYZJFEASA-N. The full InChI is InChI=1S/C31H47NO8/c1-8-29(4,5)27(36)39-23-16-15-21(17-24(23)40-28(37)30(6,7)9-2)19-31(32,26(34)35)18-20(3)38-25(33)22-13-11-10-12-14-22/h15-17,20,22H,8-14,18-19,32H2,1-7H3,(H,34,35)/t20-,31?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid has a molecular weight of 561.72 g/mol, XLogP of 5.60, 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(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid is sourced from PubChem (CID 66943528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).