dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate

C22H33N3O6 — CID 176836509

IUPACdipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate
SMILESCCCOC(=O)CCC(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)OCCC
InChIInChI=1S/C22H33N3O6/c1-3-12-30-20(27)11-10-18(22(29)31-13-4-2)25-19(26)15-24-21(28)17(23)14-16-8-6-5-7-9-16/h5-9,17-18H,3-4,10-15,23H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyQWXXNAAJOVZMEU-UHFFFAOYSA-N
MW435.52 g/mol
LogP0.84
Rot. Bonds14

About dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate

dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate (PubChem CID 176836509) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate
PubChem CID176836509
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Namedipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate
SMILESCCCOC(=O)CCC(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)OCCC
InChIInChI=1S/C22H33N3O6/c1-3-12-30-20(27)11-10-18(22(29)31-13-4-2)25-19(26)15-24-21(28)17(23)14-16-8-6-5-7-9-16/h5-9,17-18H,3-4,10-15,23H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyQWXXNAAJOVZMEU-UHFFFAOYSA-N
XLogP0.84
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate with MolForge

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Related Compounds

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 40806608
2-amino-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119271418
butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate
CID 164795124
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
2-amino-3-phenyl-N-(3-propoxypropyl)propanamide
CID 82942033
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
ethyl 3-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119281055
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate?
The IUPAC name of dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate (CID 176836509) is dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate.
What is the SMILES notation for dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate?
The canonical SMILES for dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate is CCCOC(=O)CCC(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)OCCC.
What is the InChIKey of dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate?
The InChIKey is QWXXNAAJOVZMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-3-12-30-20(27)11-10-18(22(29)31-13-4-2)25-19(26)15-24-21(28)17(23)14-16-8-6-5-7-9-16/h5-9,17-18H,3-4,10-15,23H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate?
dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate has a molecular weight of 435.52 g/mol, XLogP of 0.84, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 176836509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).