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

C29H45NO9 — CID 66944310

IUPAC(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)OCCCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C29H45NO9/c1-5-8-11-13-25(31)38-23-16-15-21(19-24(23)39-26(32)14-12-9-6-2)22(27(30)28(33)34)18-20(4)37-29(35)36-17-10-7-3/h15-16,19-20,22,27H,5-14,17-18,30H2,1-4H3,(H,33,34)/t20?,22?,27-/m0/s1
InChIKeyKPGDRMAGDVKALS-RIQBOWGZSA-N
MW551.68 g/mol
LogP5.89
Rot. Bonds19

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

(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid (PubChem CID 66944310) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
PubChem CID66944310
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)OCCCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C29H45NO9/c1-5-8-11-13-25(31)38-23-16-15-21(19-24(23)39-26(32)14-12-9-6-2)22(27(30)28(33)34)18-20(4)37-29(35)36-17-10-7-3/h15-16,19-20,22,27H,5-14,17-18,30H2,1-4H3,(H,33,34)/t20?,22?,27-/m0/s1
InChIKeyKPGDRMAGDVKALS-RIQBOWGZSA-N
XLogP5.89
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.89
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-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66947059
(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66948183
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66944537
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66944700
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947594
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66949335
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66944352
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949391
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66943908
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950957
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid (CID 66944310) is (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid is CCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)OCCCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC.
What is the InChIKey of (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid?
The InChIKey is KPGDRMAGDVKALS-RIQBOWGZSA-N. The full InChI is InChI=1S/C29H45NO9/c1-5-8-11-13-25(31)38-23-16-15-21(19-24(23)39-26(32)14-12-9-6-2)22(27(30)28(33)34)18-20(4)37-29(35)36-17-10-7-3/h15-16,19-20,22,27H,5-14,17-18,30H2,1-4H3,(H,33,34)/t20?,22?,27-/m0/s1.
What are the key properties of (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid?
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.89, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid is sourced from PubChem (CID 66944310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).