benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate

C14H20N2O4 — CID 19883631

IUPACbenzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
SMILESNCC(O)CC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H20N2O4/c15-9-12(17)8-13(18)16-7-6-14(19)20-10-11-4-2-1-3-5-11/h1-5,12,17H,6-10,15H2,(H,16,18)
InChIKeyMRUBNNYFVCOBEE-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.05
Rot. Bonds8

About benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate

benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate (PubChem CID 19883631) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
PubChem CID19883631
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namebenzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
SMILESNCC(O)CC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H20N2O4/c15-9-12(17)8-13(18)16-7-6-14(19)20-10-11-4-2-1-3-5-11/h1-5,12,17H,6-10,15H2,(H,16,18)
InChIKeyMRUBNNYFVCOBEE-UHFFFAOYSA-N
XLogP-0.05
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 19883625
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 18647617
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
CID 129137633
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate
CID 163816077
CID 59270509
CID 59270509
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate?
The IUPAC name of benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate (CID 19883631) is benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate.
What is the SMILES notation for benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate?
The canonical SMILES for benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate is NCC(O)CC(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate?
The InChIKey is MRUBNNYFVCOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c15-9-12(17)8-13(18)16-7-6-14(19)20-10-11-4-2-1-3-5-11/h1-5,12,17H,6-10,15H2,(H,16,18).
What are the key properties of benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate?
benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate has a molecular weight of 280.32 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate is sourced from PubChem (CID 19883631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).