(2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid

C19H24N4O3 — CID 146694800

IUPAC(2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESN[C@@H](CCc1nc(C2(CN[C@@H]3C[C@H]3c3ccccc3)CC2)no1)C(=O)O
InChIInChI=1S/C19H24N4O3/c20-14(17(24)25)6-7-16-22-18(23-26-16)19(8-9-19)11-21-15-10-13(15)12-4-2-1-3-5-12/h1-5,13-15,21H,6-11,20H2,(H,24,25)/t13-,14-,15+/m0/s1
InChIKeyQNXABCYJSIDTMY-SOUVJXGZSA-N
MW356.43 g/mol
LogP1.59
Rot. Bonds9

About (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid

(2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 146694800) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID146694800
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESN[C@@H](CCc1nc(C2(CN[C@@H]3C[C@H]3c3ccccc3)CC2)no1)C(=O)O
InChIInChI=1S/C19H24N4O3/c20-14(17(24)25)6-7-16-22-18(23-26-16)19(8-9-19)11-21-15-10-13(15)12-4-2-1-3-5-12/h1-5,13-15,21H,6-11,20H2,(H,24,25)/t13-,14-,15+/m0/s1
InChIKeyQNXABCYJSIDTMY-SOUVJXGZSA-N
XLogP1.59
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(3-benzhydryl-1,2,4-oxadiazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 101886254
(2R)-2-amino-4-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid;hydrochloride
CID 168274383
US11433053, Example 117
CID 146732295
US11433053, Example 149
CID 146745220
US11433053, Example 154
CID 146994117
US11433053, Example 175
CID 147306765
US11433053, Example 167
CID 147306768
US11433053, Example 218
CID 147700020
US11433053, Example 235
CID 147786589
US11433053, Example 253
CID 148044006
US11433053, Example 139
CID 148518917
US11433053, Example 146
CID 148654551

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 146694800) is (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid is N[C@@H](CCc1nc(C2(CN[C@@H]3C[C@H]3c3ccccc3)CC2)no1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is QNXABCYJSIDTMY-SOUVJXGZSA-N. The full InChI is InChI=1S/C19H24N4O3/c20-14(17(24)25)6-7-16-22-18(23-26-16)19(8-9-19)11-21-15-10-13(15)12-4-2-1-3-5-12/h1-5,13-15,21H,6-11,20H2,(H,24,25)/t13-,14-,15+/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
(2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 356.43 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 146694800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).