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

C30H47NO10 — CID 66949391

IUPAC(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
SMILESCCCCCOC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C30H47NO10/c1-6-9-11-15-37-29(35)40-24-14-13-22(19-25(24)41-30(36)38-16-12-10-7-2)23(27(31)28(33)34)18-21(5)39-26(32)17-20(4)8-3/h13-14,19-21,23,27H,6-12,15-18,31H2,1-5H3,(H,33,34)/t20?,21?,23?,27-/m0/s1
InChIKeyXNFDPXCHZIQTRG-ZOXVPRFXSA-N
MW581.70 g/mol
LogP6.35
Rot. Bonds19

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

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid (PubChem CID 66949391) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
PubChem CID66949391
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
SMILESCCCCCOC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C30H47NO10/c1-6-9-11-15-37-29(35)40-24-14-13-22(19-25(24)41-30(36)38-16-12-10-7-2)23(27(31)28(33)34)18-21(5)39-26(32)17-20(4)8-3/h13-14,19-21,23,27H,6-12,15-18,31H2,1-5H3,(H,33,34)/t20?,21?,23?,27-/m0/s1
InChIKeyXNFDPXCHZIQTRG-ZOXVPRFXSA-N
XLogP6.35
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 56.35
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
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66944537
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66949335
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66945362
(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(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66947551
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
CID 66949641
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66944700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid (CID 66949391) is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid is CCCCCOC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid?
The InChIKey is XNFDPXCHZIQTRG-ZOXVPRFXSA-N. The full InChI is InChI=1S/C30H47NO10/c1-6-9-11-15-37-29(35)40-24-14-13-22(19-25(24)41-30(36)38-16-12-10-7-2)23(27(31)28(33)34)18-21(5)39-26(32)17-20(4)8-3/h13-14,19-21,23,27H,6-12,15-18,31H2,1-5H3,(H,33,34)/t20?,21?,23?,27-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid has a molecular weight of 581.70 g/mol, XLogP of 6.35, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66949391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).