methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate

C17H26N2O5 — CID 102262378

IUPACmethyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCN(CCO)CCO
InChIInChI=1S/C17H26N2O5/c1-24-17(23)15(13-14-5-3-2-4-6-14)18-16(22)7-8-19(9-11-20)10-12-21/h2-6,15,20-21H,7-13H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyNMDNZDLSIMUWDC-HNNXBMFYSA-N
MW338.40 g/mol
LogP-0.44
Rot. Bonds11

About methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate (PubChem CID 102262378) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate
PubChem CID102262378
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Namemethyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCN(CCO)CCO
InChIInChI=1S/C17H26N2O5/c1-24-17(23)15(13-14-5-3-2-4-6-14)18-16(22)7-8-19(9-11-20)10-12-21/h2-6,15,20-21H,7-13H2,1H3,(H,18,22)/t15-/m0/s1
InChIKeyNMDNZDLSIMUWDC-HNNXBMFYSA-N
XLogP-0.44
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 2-[[2-[cyclohexyl(2-hydroxyethyl)amino]acetyl]amino]-3-phenylpropanoate
CID 78826843
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
CID 4647807

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate (CID 102262378) is methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCN(CCO)CCO.
What is the InChIKey of methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate?
The InChIKey is NMDNZDLSIMUWDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-24-17(23)15(13-14-5-3-2-4-6-14)18-16(22)7-8-19(9-11-20)10-12-21/h2-6,15,20-21H,7-13H2,1H3,(H,18,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate has a molecular weight of 338.40 g/mol, XLogP of -0.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 102262378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).