methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate

C14H28N2O4 — CID 98762908

IUPACmethyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate
SMILESCCCN(CCO)CC(=O)N[C@H](C(=O)OC)[C@H](C)CC
InChIInChI=1S/C14H28N2O4/c1-5-7-16(8-9-17)10-12(18)15-13(11(3)6-2)14(19)20-4/h11,13,17H,5-10H2,1-4H3,(H,15,18)/t11-,13+/m1/s1
InChIKeyNTBXNJVQSDTMML-YPMHNXCESA-N
MW288.39 g/mol
LogP0.39
Rot. Bonds10

About methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate (PubChem CID 98762908) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate
PubChem CID98762908
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namemethyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate
SMILESCCCN(CCO)CC(=O)N[C@H](C(=O)OC)[C@H](C)CC
InChIInChI=1S/C14H28N2O4/c1-5-7-16(8-9-17)10-12(18)15-13(11(3)6-2)14(19)20-4/h11,13,17H,5-10H2,1-4H3,(H,15,18)/t11-,13+/m1/s1
InChIKeyNTBXNJVQSDTMML-YPMHNXCESA-N
XLogP0.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]-3-methylpentanoate
CID 94234133
N-butan-2-yl-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60691813
2-[2-hydroxyethyl(propyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 60691833
methyl 2-[[2-[(3-methoxy-3-oxopropyl)-methylamino]acetyl]amino]-3-methylpentanoate
CID 62012650
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
methyl 2-(2-hydroxyethoxycarbonylamino)-3-methylpentanoate
CID 79345601
2-[butyl(2-hydroxyethyl)amino]-N-pentan-2-ylacetamide
CID 60689454
methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
CID 100927698
2-[3-aminopropyl(propyl)amino]-N-pentan-3-ylacetamide
CID 54957057
methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate
CID 120590169
methyl 2-[[2-oxo-2-(pentan-3-ylamino)ethyl]-propylamino]acetate
CID 61035559
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate
CID 60851923

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate (CID 98762908) is methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate is CCCN(CCO)CC(=O)N[C@H](C(=O)OC)[C@H](C)CC.
What is the InChIKey of methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate?
The InChIKey is NTBXNJVQSDTMML-YPMHNXCESA-N. The full InChI is InChI=1S/C14H28N2O4/c1-5-7-16(8-9-17)10-12(18)15-13(11(3)6-2)14(19)20-4/h11,13,17H,5-10H2,1-4H3,(H,15,18)/t11-,13+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate has a molecular weight of 288.39 g/mol, XLogP of 0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[2-[2-hydroxyethyl(propyl)amino]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 98762908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).