(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid

C30H47NO11 — CID 66949335

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)CC(c1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C30H47NO11/c1-7-8-9-14-37-28(34)40-21(6)17-23(26(31)27(32)33)22-10-11-24(41-29(35)38-15-12-19(2)3)25(18-22)42-30(36)39-16-13-20(4)5/h10-11,18-21,23,26H,7-9,12-17,31H2,1-6H3,(H,32,33)/t21?,23?,26-/m0/s1
InChIKeySEYVVTKZZCBSQS-KXUMESBHSA-N
MW597.70 g/mol
LogP6.43
Rot. Bonds18

About (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid (PubChem CID 66949335) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
PubChem CID66949335
Molecular FormulaC30H47NO11
Molecular Weight597.70 g/mol
Exact Mass597.31
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
SMILESCCCCCOC(=O)OC(C)CC(c1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C30H47NO11/c1-7-8-9-14-37-28(34)40-21(6)17-23(26(31)27(32)33)22-10-11-24(41-29(35)38-15-12-19(2)3)25(18-22)42-30(36)39-16-13-20(4)5/h10-11,18-21,23,26H,7-9,12-17,31H2,1-6H3,(H,32,33)/t21?,23?,26-/m0/s1
InChIKeySEYVVTKZZCBSQS-KXUMESBHSA-N
XLogP6.43
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66945035
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66944537
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66947059
(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(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949391
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947680
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-pentoxycarbonyloxyhexanoic acid
CID 66950115
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
CID 66944351
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid (CID 66949335) is (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid is CCCCCOC(=O)OC(C)CC(c1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid?
The InChIKey is SEYVVTKZZCBSQS-KXUMESBHSA-N. The full InChI is InChI=1S/C30H47NO11/c1-7-8-9-14-37-28(34)40-21(6)17-23(26(31)27(32)33)22-10-11-24(41-29(35)38-15-12-19(2)3)25(18-22)42-30(36)39-16-13-20(4)5/h10-11,18-21,23,26H,7-9,12-17,31H2,1-6H3,(H,32,33)/t21?,23?,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.43, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66949335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).