(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid

C29H37NO10 — CID 66944012

IUPAC(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
SMILESCCC(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)O)cc1OC(=O)OC(C)CC
InChIInChI=1S/C29H37NO10/c1-6-18(3)37-28(34)39-24-14-13-21(16-25(24)40-29(35)38-19(4)7-2)15-23(26(31)32)30-17-20(5)36-27(33)22-11-9-8-10-12-22/h8-14,16,18-20,23,30H,6-7,15,17H2,1-5H3,(H,31,32)/t18?,19?,20?,23-/m0/s1
InChIKeyPTEJBSHDVLBCGP-ZNHUPSQZSA-N
MW559.61 g/mol
LogP5.15
Rot. Bonds14

About (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid

(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid (PubChem CID 66944012) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
PubChem CID66944012
Molecular FormulaC29H37NO10
Molecular Weight559.61 g/mol
Exact Mass559.24
IUPAC Name(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
SMILESCCC(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)O)cc1OC(=O)OC(C)CC
InChIInChI=1S/C29H37NO10/c1-6-18(3)37-28(34)39-24-14-13-21(16-25(24)40-29(35)38-19(4)7-2)15-23(26(31)32)30-17-20(5)36-27(33)22-11-9-8-10-12-22/h8-14,16,18-20,23,30H,6-7,15,17H2,1-5H3,(H,31,32)/t18?,19?,20?,23-/m0/s1
InChIKeyPTEJBSHDVLBCGP-ZNHUPSQZSA-N
XLogP5.15
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.15
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-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
CID 66944395
(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66944082
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949320
(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66949423
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66947453
(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66946941
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66951238
1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate
CID 66951366
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66943515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid (CID 66944012) is (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid is CCC(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)O)cc1OC(=O)OC(C)CC.
What is the InChIKey of (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid?
The InChIKey is PTEJBSHDVLBCGP-ZNHUPSQZSA-N. The full InChI is InChI=1S/C29H37NO10/c1-6-18(3)37-28(34)39-24-14-13-21(16-25(24)40-29(35)38-19(4)7-2)15-23(26(31)32)30-17-20(5)36-27(33)22-11-9-8-10-12-22/h8-14,16,18-20,23,30H,6-7,15,17H2,1-5H3,(H,31,32)/t18?,19?,20?,23-/m0/s1.
What are the key properties of (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid?
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid has a molecular weight of 559.61 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 66944012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).