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

C30H47NO9 — CID 66950957

IUPAC(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OCCCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C30H47NO9/c1-6-9-12-14-25(32)39-23-17-16-22(19-24(23)40-26(33)15-13-10-7-2)27(28(31)29(34)35)20(4)21(5)38-30(36)37-18-11-8-3/h16-17,19-21,27-28H,6-15,18,31H2,1-5H3,(H,34,35)/t20?,21?,27?,28-/m0/s1
InChIKeyWWXISWPDKBTZHF-YXHBXGEOSA-N
MW565.70 g/mol
LogP6.13
Rot. Bonds19

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

(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid (PubChem CID 66950957) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
PubChem CID66950957
Molecular FormulaC30H47NO9
Molecular Weight565.70 g/mol
Exact Mass565.33
IUPAC Name(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
SMILESCCCCCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OCCCC)[C@H](N)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C30H47NO9/c1-6-9-12-14-25(32)39-23-17-16-22(19-24(23)40-26(33)15-13-10-7-2)27(28(31)29(34)35)20(4)21(5)38-30(36)37-18-11-8-3/h16-17,19-21,27-28H,6-15,18,31H2,1-5H3,(H,34,35)/t20?,21?,27?,28-/m0/s1
InChIKeyWWXISWPDKBTZHF-YXHBXGEOSA-N
XLogP6.13
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 56.13
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]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
CID 66946678
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66949364
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950966
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66946246
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66946869
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66947004
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66949687
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950115
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66951159
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylpropanoyloxy)hexanoic acid
CID 66951450
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
CID 66951048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid (CID 66950957) is (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid is CCCCCC(=O)Oc1ccc(C(C(C)C(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]-4-methylhexanoic acid?
The InChIKey is WWXISWPDKBTZHF-YXHBXGEOSA-N. The full InChI is InChI=1S/C30H47NO9/c1-6-9-12-14-25(32)39-23-17-16-22(19-24(23)40-26(33)15-13-10-7-2)27(28(31)29(34)35)20(4)21(5)38-30(36)37-18-11-8-3/h16-17,19-21,27-28H,6-15,18,31H2,1-5H3,(H,34,35)/t20?,21?,27?,28-/m0/s1.
What are the key properties of (2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid?
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid has a molecular weight of 565.70 g/mol, XLogP of 6.13, 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]-4-methylhexanoic acid is sourced from PubChem (CID 66950957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).