(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid

C25H37NO11 — CID 66951572

IUPAC(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
SMILESCCCCOC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)OC)C(=O)O)cc1OC(=O)OCCCC
InChIInChI=1S/C25H37NO11/c1-6-9-13-33-23(30)35-19-12-11-18(15-20(19)36-24(31)34-14-10-7-2)16-25(21(27)28,26-17(4)8-3)37-22(29)32-5/h11-12,15,17,26H,6-10,13-14,16H2,1-5H3,(H,27,28)/t17?,25-/m0/s1
InChIKeyGMFAIPJZPQHUEW-HHPDBAQJSA-N
MW527.57 g/mol
LogP4.81
Rot. Bonds15

About (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid

(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid (PubChem CID 66951572) has the molecular formula C25H37NO11 and a molecular weight of 527.57 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
PubChem CID66951572
Molecular FormulaC25H37NO11
Molecular Weight527.57 g/mol
Exact Mass527.24
IUPAC Name(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
SMILESCCCCOC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)OC)C(=O)O)cc1OC(=O)OCCCC
InChIInChI=1S/C25H37NO11/c1-6-9-13-33-23(30)35-19-12-11-18(15-20(19)36-24(31)34-14-10-7-2)16-25(21(27)28,26-17(4)8-3)37-22(29)32-5/h11-12,15,17,26H,6-10,13-14,16H2,1-5H3,(H,27,28)/t17?,25-/m0/s1
InChIKeyGMFAIPJZPQHUEW-HHPDBAQJSA-N
XLogP4.81
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 54.81
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid
CID 66950837
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66950733
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid
CID 66951714
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66949069
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-hexoxycarbonyloxypropanoic acid;hydrochloride
CID 66951273
(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951267
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
CID 66948420
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid
CID 66950009
(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-2-(butan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66944746
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
CID 66950639
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
CID 66950514
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
CID 66950086

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid (CID 66951572) is (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid is CCCCOC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)OC)C(=O)O)cc1OC(=O)OCCCC.
What is the InChIKey of (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid?
The InChIKey is GMFAIPJZPQHUEW-HHPDBAQJSA-N. The full InChI is InChI=1S/C25H37NO11/c1-6-9-13-33-23(30)35-19-12-11-18(15-20(19)36-24(31)34-14-10-7-2)16-25(21(27)28,26-17(4)8-3)37-22(29)32-5/h11-12,15,17,26H,6-10,13-14,16H2,1-5H3,(H,27,28)/t17?,25-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid?
(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid has a molecular weight of 527.57 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid is sourced from PubChem (CID 66951572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).