methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol

C17H29NO4 — CID 174808720

IUPACmethyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
SMILESCCCNC(CCO)C(=O)OC.OCCCc1ccccc1
InChIInChI=1S/C9H12O.C8H17NO3/c10-8-4-7-9-5-2-1-3-6-9;1-3-5-9-7(4-6-10)8(11)12-2/h1-3,5-6,10H,4,7-8H2;7,9-10H,3-6H2,1-2H3
InChIKeyCSHYLZROUKYRIT-UHFFFAOYSA-N
MW311.42 g/mol
LogP1.52
Rot. Bonds9

About methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol

methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol (PubChem CID 174808720) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
PubChem CID174808720
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Namemethyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
SMILESCCCNC(CCO)C(=O)OC.OCCCc1ccccc1
InChIInChI=1S/C9H12O.C8H17NO3/c10-8-4-7-9-5-2-1-3-6-9;1-3-5-9-7(4-6-10)8(11)12-2/h1-3,5-6,10H,4,7-8H2;7,9-10H,3-6H2,1-2H3
InChIKeyCSHYLZROUKYRIT-UHFFFAOYSA-N
XLogP1.52
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol
CID 174956567
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
CID 172732914
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
methyl 3-hydroxy-2-(3-phenylpropylamino)propanoate
CID 15193085
methyl 2-(ethylamino)-4-(3-phenylpropoxy)butanoate
CID 63034614
bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
CID 174963682
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol?
The IUPAC name of methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol (CID 174808720) is methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol.
What is the SMILES notation for methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol?
The canonical SMILES for methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol is CCCNC(CCO)C(=O)OC.OCCCc1ccccc1.
What is the InChIKey of methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol?
The InChIKey is CSHYLZROUKYRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C8H17NO3/c10-8-4-7-9-5-2-1-3-6-9;1-3-5-9-7(4-6-10)8(11)12-2/h1-3,5-6,10H,4,7-8H2;7,9-10H,3-6H2,1-2H3.
What are the key properties of methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol?
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol has a molecular weight of 311.42 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol is sourced from PubChem (CID 174808720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).