(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid

C29H45NO9 — CID 66948183

IUPAC(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C29H45NO9/c1-6-9-11-13-25(31)38-23-16-15-21(18-24(23)39-26(32)14-12-10-7-2)22(27(30)28(33)34)17-20(5)37-29(35)36-19(4)8-3/h15-16,18-20,22,27H,6-14,17,30H2,1-5H3,(H,33,34)/t19?,20?,22?,27-/m0/s1
InChIKeyUBCPEGXMUXCNMF-YCAIGUKCSA-N
MW551.68 g/mol
LogP5.88
Rot. Bonds18

About (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid

(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid (PubChem CID 66948183) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
PubChem CID66948183
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C29H45NO9/c1-6-9-11-13-25(31)38-23-16-15-21(18-24(23)39-26(32)14-12-10-7-2)22(27(30)28(33)34)17-20(5)37-29(35)36-19(4)8-3/h15-16,18-20,22,27H,6-14,17,30H2,1-5H3,(H,33,34)/t19?,20?,22?,27-/m0/s1
InChIKeyUBCPEGXMUXCNMF-YCAIGUKCSA-N
XLogP5.88
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66944310
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66944700
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66947059
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947594
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66944352
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66943908
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66944537
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
CID 66943492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid (CID 66948183) is (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid is CCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC.
What is the InChIKey of (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid?
The InChIKey is UBCPEGXMUXCNMF-YCAIGUKCSA-N. The full InChI is InChI=1S/C29H45NO9/c1-6-9-11-13-25(31)38-23-16-15-21(18-24(23)39-26(32)14-12-10-7-2)22(27(30)28(33)34)17-20(5)37-29(35)36-19(4)8-3/h15-16,18-20,22,27H,6-14,17,30H2,1-5H3,(H,33,34)/t19?,20?,22?,27-/m0/s1.
What are the key properties of (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid?
(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.88, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid is sourced from PubChem (CID 66948183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).