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

C30H47NO8 — CID 66947594

IUPAC(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)CCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C30H47NO8/c1-6-9-11-14-26(32)38-24-17-16-22(19-25(24)39-27(33)15-12-10-7-2)23(28(31)29(34)35)18-21(5)37-30(36)20(4)13-8-3/h16-17,19-21,23,28H,6-15,18,31H2,1-5H3,(H,34,35)/t20?,21?,23?,28-/m0/s1
InChIKeyMZNTYNMEAJPKOU-MBCMQAEDSA-N
MW549.71 g/mol
LogP5.91
Rot. Bonds19

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

(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid (PubChem CID 66947594) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid
PubChem CID66947594
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)CCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C30H47NO8/c1-6-9-11-14-26(32)38-24-17-16-22(19-25(24)39-27(33)15-12-10-7-2)23(28(31)29(34)35)18-21(5)37-30(36)20(4)13-8-3/h16-17,19-21,23,28H,6-15,18,31H2,1-5H3,(H,34,35)/t20?,21?,23?,28-/m0/s1
InChIKeyMZNTYNMEAJPKOU-MBCMQAEDSA-N
XLogP5.91
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-pentanoyloxyhexanoic acid
CID 66944700
(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66948183
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947988
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66944310
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66944352
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66947059
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid
CID 66944511
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66943908
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
CID 66949880
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid (CID 66947594) is (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid is CCCCCC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)CCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid?
The InChIKey is MZNTYNMEAJPKOU-MBCMQAEDSA-N. The full InChI is InChI=1S/C30H47NO8/c1-6-9-11-14-26(32)38-24-17-16-22(19-25(24)39-27(33)15-12-10-7-2)23(28(31)29(34)35)18-21(5)37-30(36)20(4)13-8-3/h16-17,19-21,23,28H,6-15,18,31H2,1-5H3,(H,34,35)/t20?,21?,23?,28-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.91, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66947594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).