2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid

C29H29N3O9 — CID 15719313

IUPAC2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O9/c33-25(30-17-26(34)35)16-31-27(36)24(32-28(37)39-18-21-7-3-1-4-8-21)15-20-11-13-23(14-12-20)41-29(38)40-19-22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,30,33)(H,31,36)(H,32,37)(H,34,35)/t24-/m0/s1
InChIKeyANJFQQLJDHZNEF-DEOSSOPVSA-N
MW563.56 g/mol
LogP2.56
Rot. Bonds13

About 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 15719313) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
PubChem CID15719313
Molecular FormulaC29H29N3O9
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H29N3O9/c33-25(30-17-26(34)35)16-31-27(36)24(32-28(37)39-18-21-7-3-1-4-8-21)15-20-11-13-23(14-12-20)41-29(38)40-19-22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,30,33)(H,31,36)(H,32,37)(H,34,35)/t24-/m0/s1
InChIKeyANJFQQLJDHZNEF-DEOSSOPVSA-N
XLogP2.56
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 99654103
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate
CID 16760356
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid (CID 15719313) is 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is ANJFQQLJDHZNEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29N3O9/c33-25(30-17-26(34)35)16-31-27(36)24(32-28(37)39-18-21-7-3-1-4-8-21)15-20-11-13-23(14-12-20)41-29(38)40-19-22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,30,33)(H,31,36)(H,32,37)(H,34,35)/t24-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 563.56 g/mol, XLogP of 2.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 15719313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).