(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid

C25H37NO10 — CID 66944383

IUPAC(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
SMILESCCC(=O)OC(C)CC(c1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C25H37NO10/c1-7-14(4)33-24(30)35-19-11-10-17(13-20(19)36-25(31)34-15(5)8-2)18(22(26)23(28)29)12-16(6)32-21(27)9-3/h10-11,13-16,18,22H,7-9,12,26H2,1-6H3,(H,28,29)/t14?,15?,16?,18?,22-/m0/s1
InChIKeyOKFNHAOSKXYVKM-BFDDPKRYSA-N
MW511.57 g/mol
LogP4.54
Rot. Bonds13

About (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid (PubChem CID 66944383) 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(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
PubChem CID66944383
Molecular FormulaC25H37NO10
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
SMILESCCC(=O)OC(C)CC(c1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C25H37NO10/c1-7-14(4)33-24(30)35-19-11-10-17(13-20(19)36-25(31)34-15(5)8-2)18(22(26)23(28)29)12-16(6)32-21(27)9-3/h10-11,13-16,18,22H,7-9,12,26H2,1-6H3,(H,28,29)/t14?,15?,16?,18?,22-/m0/s1
InChIKeyOKFNHAOSKXYVKM-BFDDPKRYSA-N
XLogP4.54
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.54
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-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
CID 66947926
(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(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945342
(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66948183
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
CID 66943492
(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
CID 66947956
(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-(3-methylbutanoyloxy)hexanoic acid
CID 66945362
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947680
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid (CID 66944383) is (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid is CCC(=O)OC(C)CC(c1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid?
The InChIKey is OKFNHAOSKXYVKM-BFDDPKRYSA-N. The full InChI is InChI=1S/C25H37NO10/c1-7-14(4)33-24(30)35-19-11-10-17(13-20(19)36-25(31)34-15(5)8-2)18(22(26)23(28)29)12-16(6)32-21(27)9-3/h10-11,13-16,18,22H,7-9,12,26H2,1-6H3,(H,28,29)/t14?,15?,16?,18?,22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid has a molecular weight of 511.57 g/mol, XLogP of 4.54, 13 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(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid is sourced from PubChem (CID 66944383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).