butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate

C18H27N3O5 — CID 164795124

IUPACbutyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate
SMILESCCCCOC(=O)COCNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H27N3O5/c1-2-3-9-26-17(23)12-25-13-21-16(22)11-20-18(24)15(19)10-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13,19H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyZACVWACOELOOAF-HNNXBMFYSA-N
MW365.43 g/mol
LogP0.11
Rot. Bonds12

About butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate

butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate (PubChem CID 164795124) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate
PubChem CID164795124
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Namebutyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate
SMILESCCCCOC(=O)COCNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H27N3O5/c1-2-3-9-26-17(23)12-25-13-21-16(22)11-20-18(24)15(19)10-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13,19H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyZACVWACOELOOAF-HNNXBMFYSA-N
XLogP0.11
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate with MolForge

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Related Compounds

2-amino-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119271418
2-amino-3-phenyl-N-(3-propoxypropyl)propanamide
CID 82942033
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799
(2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide
CID 118485925
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119274169
dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate
CID 176836509
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-phenylpropanamide
CID 106236678
(2R)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-phenylpropanamide
CID 106236520

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate?
The IUPAC name of butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate (CID 164795124) is butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate.
What is the SMILES notation for butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate?
The canonical SMILES for butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate is CCCCOC(=O)COCNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate?
The InChIKey is ZACVWACOELOOAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-2-3-9-26-17(23)12-25-13-21-16(22)11-20-18(24)15(19)10-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13,19H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1.
What are the key properties of butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate?
butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate has a molecular weight of 365.43 g/mol, XLogP of 0.11, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetate is sourced from PubChem (CID 164795124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).