(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid

C27H41NO9 — CID 66949801

IUPAC(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
SMILESCCCCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCC)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C27H41NO9/c1-5-8-10-12-23(29)36-21-15-14-20(16-22(21)37-24(30)13-11-9-6-2)18-27(28,25(31)32)17-19(4)35-26(33)34-7-3/h14-16,19H,5-13,17-18,28H2,1-4H3,(H,31,32)/t19-,27?/m0/s1
InChIKeyCOZKUMVPRVIEHU-JDEXWRGDSA-N
MW523.62 g/mol
LogP4.93
Rot. Bonds17

About (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid (PubChem CID 66949801) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
PubChem CID66949801
Molecular FormulaC27H41NO9
Molecular Weight523.62 g/mol
Exact Mass523.28
IUPAC Name(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
SMILESCCCCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCC)C(=O)O)cc1OC(=O)CCCCC
InChIInChI=1S/C27H41NO9/c1-5-8-10-12-23(29)36-21-15-14-20(16-22(21)37-24(30)13-11-9-6-2)18-27(28,25(31)32)17-19(4)35-26(33)34-7-3/h14-16,19H,5-13,17-18,28H2,1-4H3,(H,31,32)/t19-,27?/m0/s1
InChIKeyCOZKUMVPRVIEHU-JDEXWRGDSA-N
XLogP4.93
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.93
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

(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
(4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid
CID 66947509
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
CID 66944272
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66943928
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66944747
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid (CID 66949801) is (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid is CCCCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCC)C(=O)O)cc1OC(=O)CCCCC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid?
The InChIKey is COZKUMVPRVIEHU-JDEXWRGDSA-N. The full InChI is InChI=1S/C27H41NO9/c1-5-8-10-12-23(29)36-21-15-14-20(16-22(21)37-24(30)13-11-9-6-2)18-27(28,25(31)32)17-19(4)35-26(33)34-7-3/h14-16,19H,5-13,17-18,28H2,1-4H3,(H,31,32)/t19-,27?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid has a molecular weight of 523.62 g/mol, XLogP of 4.93, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66949801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).