(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid

C30H47NO10 — CID 66945482

IUPAC(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
SMILESCCC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)CC(C)CC)C(=O)O)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C30H47NO10/c1-8-19(4)13-27(32)39-22(7)16-31-24(28(33)34)14-23-11-12-25(40-29(35)37-17-20(5)9-2)26(15-23)41-30(36)38-18-21(6)10-3/h11-12,15,19-22,24,31H,8-10,13-14,16-18H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,24-/m0/s1
InChIKeyCABGCAJIIFVAFC-UDECNIMRSA-N
MW581.70 g/mol
LogP5.76
Rot. Bonds18

About (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid (PubChem CID 66945482) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
PubChem CID66945482
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
SMILESCCC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)CC(C)CC)C(=O)O)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C30H47NO10/c1-8-19(4)13-27(32)39-22(7)16-31-24(28(33)34)14-23-11-12-25(40-29(35)37-17-20(5)9-2)26(15-23)41-30(36)38-18-21(6)10-3/h11-12,15,19-22,24,31H,8-10,13-14,16-18H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,24-/m0/s1
InChIKeyCABGCAJIIFVAFC-UDECNIMRSA-N
XLogP5.76
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.76
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)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66946137
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66947453
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66951079
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
CID 66944395
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66951177
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid (CID 66945482) is (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid is CCC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)CC(C)CC)C(=O)O)cc1OC(=O)OCC(C)CC.
What is the InChIKey of (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid?
The InChIKey is CABGCAJIIFVAFC-UDECNIMRSA-N. The full InChI is InChI=1S/C30H47NO10/c1-8-19(4)13-27(32)39-22(7)16-31-24(28(33)34)14-23-11-12-25(40-29(35)37-17-20(5)9-2)26(15-23)41-30(36)38-18-21(6)10-3/h11-12,15,19-22,24,31H,8-10,13-14,16-18H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,24-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid has a molecular weight of 581.70 g/mol, XLogP of 5.76, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66945482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).