(2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid

C42H47N3O18 — CID 146580216

IUPAC(2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)OC(=O)CCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C42H47N3O18/c43-31(40(52)53)19-24-1-7-27(8-2-24)60-36(48)15-13-34(46)58-22-30(63-39(51)18-17-38(50)62-29-11-5-26(6-12-29)21-33(45)42(56)57)23-59-35(47)14-16-37(49)61-28-9-3-25(4-10-28)20-32(44)41(54)55/h1-12,30-33H,13-23,43-45H2,(H,52,53)(H,54,55)(H,56,57)/t31-,32-,33-/m0/s1
InChIKeyOSURDIHIJWNLDS-ZDCRTTOTSA-N
MW881.84 g/mol
LogP1.01
Rot. Bonds26

About (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid

(2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid (PubChem CID 146580216) has the molecular formula C42H47N3O18 and a molecular weight of 881.84 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid
PubChem CID146580216
Molecular FormulaC42H47N3O18
Molecular Weight881.84 g/mol
Exact Mass881.29
IUPAC Name(2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)OC(=O)CCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C42H47N3O18/c43-31(40(52)53)19-24-1-7-27(8-2-24)60-36(48)15-13-34(46)58-22-30(63-39(51)18-17-38(50)62-29-11-5-26(6-12-29)21-33(45)42(56)57)23-59-35(47)14-16-37(49)61-28-9-3-25(4-10-28)20-32(44)41(54)55/h1-12,30-33H,13-23,43-45H2,(H,52,53)(H,54,55)(H,56,57)/t31-,32-,33-/m0/s1
InChIKeyOSURDIHIJWNLDS-ZDCRTTOTSA-N
XLogP1.01
TPSA347.76 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.84
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
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CID 70292963
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
CID 66562275
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate
CID 163598612
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
1-O-[4-[(4-acetamidophenoxy)carbonyloxymethyl]phenyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate
CID 150117551
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid (CID 146580216) is (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid is N[C@@H](Cc1ccc(OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)OC(=O)CCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid?
The InChIKey is OSURDIHIJWNLDS-ZDCRTTOTSA-N. The full InChI is InChI=1S/C42H47N3O18/c43-31(40(52)53)19-24-1-7-27(8-2-24)60-36(48)15-13-34(46)58-22-30(63-39(51)18-17-38(50)62-29-11-5-26(6-12-29)21-33(45)42(56)57)23-59-35(47)14-16-37(49)61-28-9-3-25(4-10-28)20-32(44)41(54)55/h1-12,30-33H,13-23,43-45H2,(H,52,53)(H,54,55)(H,56,57)/t31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid has a molecular weight of 881.84 g/mol, XLogP of 1.01, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 146580216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).