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

C25H37NO10 — CID 66944351

IUPAC(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
SMILESCCCOC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO10/c1-6-11-32-24(30)35-19-10-9-17(14-20(19)36-25(31)33-12-7-2)18(21(26)22(27)28)13-16(5)34-23(29)15(4)8-3/h9-10,14-16,18,21H,6-8,11-13,26H2,1-5H3,(H,27,28)/t15?,16?,18?,21-/m0/s1
InChIKeyQPHOFSPGSABMIS-MGGPMZQCSA-N
MW511.57 g/mol
LogP4.40
Rot. Bonds14

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

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid (PubChem CID 66944351) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
PubChem CID66944351
Molecular FormulaC25H37NO10
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
SMILESCCCOC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO10/c1-6-11-32-24(30)35-19-10-9-17(14-20(19)36-25(31)33-12-7-2)18(21(26)22(27)28)13-16(5)34-23(29)15(4)8-3/h9-10,14-16,18,21H,6-8,11-13,26H2,1-5H3,(H,27,28)/t15?,16?,18?,21-/m0/s1
InChIKeyQPHOFSPGSABMIS-MGGPMZQCSA-N
XLogP4.40
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947680
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(3-methylbutoxycarbonyloxy)hexanoic acid
CID 66945035
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947988
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
CID 66949880
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66949335
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66945362
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66944537
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(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(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid
CID 66944511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid (CID 66944351) is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid is CCCOC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid?
The InChIKey is QPHOFSPGSABMIS-MGGPMZQCSA-N. The full InChI is InChI=1S/C25H37NO10/c1-6-11-32-24(30)35-19-10-9-17(14-20(19)36-25(31)33-12-7-2)18(21(26)22(27)28)13-16(5)34-23(29)15(4)8-3/h9-10,14-16,18,21H,6-8,11-13,26H2,1-5H3,(H,27,28)/t15?,16?,18?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid has a molecular weight of 511.57 g/mol, XLogP of 4.40, 14 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(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66944351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).