benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate

C16H23N3O4 — CID 22814955

IUPACbenzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
SMILESCCC(N)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O4/c1-2-12(17)16(22)19-13(15(18)21)8-9-14(20)23-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,17H2,1H3,(H2,18,21)(H,19,22)/t12?,13-/m1/s1
InChIKeyUDNNDMBCLSNYQE-ZGTCLIOFSA-N
MW321.38 g/mol
LogP0.22
Rot. Bonds9

About benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate

benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate (PubChem CID 22814955) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
PubChem CID22814955
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namebenzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
SMILESCCC(N)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O4/c1-2-12(17)16(22)19-13(15(18)21)8-9-14(20)23-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,17H2,1H3,(H2,18,21)(H,19,22)/t12?,13-/m1/s1
InChIKeyUDNNDMBCLSNYQE-ZGTCLIOFSA-N
XLogP0.22
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride
CID 70390935
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl 4-amino-5-oxooctanoate
CID 123170480

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate?
The IUPAC name of benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate (CID 22814955) is benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate.
What is the SMILES notation for benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate?
The canonical SMILES for benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate is CCC(N)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate?
The InChIKey is UDNNDMBCLSNYQE-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-12(17)16(22)19-13(15(18)21)8-9-14(20)23-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,17H2,1H3,(H2,18,21)(H,19,22)/t12?,13-/m1/s1.
What are the key properties of benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate?
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate has a molecular weight of 321.38 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate is sourced from PubChem (CID 22814955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).