2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid

C21H32N2O7 — CID 20833024

IUPAC2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
SMILESCCOCCON(CC(=O)O)C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H32N2O7/c1-4-28-13-14-30-23(15-19(24)25)20(26)16(3)22-18(21(27)29-5-2)12-11-17-9-7-6-8-10-17/h6-10,16,18,22H,4-5,11-15H2,1-3H3,(H,24,25)/t16-,18?/m0/s1
InChIKeyNSPDHBNMNDQNNY-ATNAJCNCSA-N
MW424.49 g/mol
LogP1.41
Rot. Bonds15

About 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid

2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid (PubChem CID 20833024) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
PubChem CID20833024
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
SMILESCCOCCON(CC(=O)O)C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H32N2O7/c1-4-28-13-14-30-23(15-19(24)25)20(26)16(3)22-18(21(27)29-5-2)12-11-17-9-7-6-8-10-17/h6-10,16,18,22H,4-5,11-15H2,1-3H3,(H,24,25)/t16-,18?/m0/s1
InChIKeyNSPDHBNMNDQNNY-ATNAJCNCSA-N
XLogP1.41
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 70401707
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70523347
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
CID 70552632
ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 89202792
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-5-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 14461637
ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 13389811
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid (CID 20833024) is 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid is CCOCCON(CC(=O)O)C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)OCC.
What is the InChIKey of 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid?
The InChIKey is NSPDHBNMNDQNNY-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-4-28-13-14-30-23(15-19(24)25)20(26)16(3)22-18(21(27)29-5-2)12-11-17-9-7-6-8-10-17/h6-10,16,18,22H,4-5,11-15H2,1-3H3,(H,24,25)/t16-,18?/m0/s1.
What are the key properties of 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid?
2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid has a molecular weight of 424.49 g/mol, XLogP of 1.41, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 20833024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).