(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid

C31H41NO10 — CID 66945662

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
SMILESCCCCCOC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C31H41NO10/c1-4-6-11-17-38-30(36)41-25-16-15-23(20-26(25)42-31(37)39-18-12-7-5-2)24(27(32)28(33)34)19-21(3)40-29(35)22-13-9-8-10-14-22/h8-10,13-16,20-21,24,27H,4-7,11-12,17-19,32H2,1-3H3,(H,33,34)/t21?,24?,27-/m0/s1
InChIKeyOOUGFHVFWSZWHT-CGYPVTCASA-N
MW587.67 g/mol
LogP6.23
Rot. Bonds17

About (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid (PubChem CID 66945662) has the molecular formula C31H41NO10 and a molecular weight of 587.67 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
PubChem CID66945662
Molecular FormulaC31H41NO10
Molecular Weight587.67 g/mol
Exact Mass587.27
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
SMILESCCCCCOC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C31H41NO10/c1-4-6-11-17-38-30(36)41-25-16-15-23(20-26(25)42-31(37)39-18-12-7-5-2)24(27(32)28(33)34)19-21(3)40-29(35)22-13-9-8-10-14-22/h8-10,13-16,20-21,24,27H,4-7,11-12,17-19,32H2,1-3H3,(H,33,34)/t21?,24?,27-/m0/s1
InChIKeyOOUGFHVFWSZWHT-CGYPVTCASA-N
XLogP6.23
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
CID 66945241
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
CID 66944030
(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-pentoxycarbonyloxyhexanoic acid
CID 66944537
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949391
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methylhexanoic acid
CID 66948641
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66944310
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66945598
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66944031
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
CID 66944351
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid (CID 66945662) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid is CCCCCOC(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid?
The InChIKey is OOUGFHVFWSZWHT-CGYPVTCASA-N. The full InChI is InChI=1S/C31H41NO10/c1-4-6-11-17-38-30(36)41-25-16-15-23(20-26(25)42-31(37)39-18-12-7-5-2)24(27(32)28(33)34)19-21(3)40-29(35)22-13-9-8-10-14-22/h8-10,13-16,20-21,24,27H,4-7,11-12,17-19,32H2,1-3H3,(H,33,34)/t21?,24?,27-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid has a molecular weight of 587.67 g/mol, XLogP of 6.23, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid is sourced from PubChem (CID 66945662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).